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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ #======================================================================= data_global #======================================================================= _audit_creation_method 'Jana2006 Version : 25/03/2011' _journal_name_full 'Journal of the American Chemical Society' _journal_year 2011 _journal_volume 133 _journal_page_first 15200 _journal_page_last 15211 _journal_paper_doi https://dx.doi.org/10.1021/ja206441x #====================================================================== # 2. SUBMISSION DETAILS _publ_contact_author_name 'Baikie, Tom' _publ_contact_author_address ;Division of Materials Science & Engineering 50 Nanyang Avenue 639798 Singapore ; _publ_contact_author_email 'tbaikie@ntu.edu.sg' #======================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ;Five-Dimensional Incommensurate Structure of the Melilite Electrolyte [CaNd]~2~[Ga]~2~[Ga~2~O~7~]~2~ ; loop_ _publ_author_name _publ_author_address 'Wei, Fengxia' ;Division of Materials Science & Engineering 50 Nanyang Avenue 639798 Singapore ; 'Baikie, Tom' ;Division of Materials Science & Engineering 50 Nanyang Avenue 639798 Singapore ; 'An, Tao' ;Division of Materials Science & Engineering 50 Nanyang Avenue 639798 Singapore ; 'Schreyer, Martin' ;Institute of Chemical Engineering Sciences (ICES) Agency for Science, Technology and Research 1 Pesek Road Jurong Island 627833 Singapore ; 'Kloc, Christian' ;Division of Materials Science & Engineering 50 Nanyang Avenue 639798 Singapore ; 'White, Tim J.' ;Division of Materials Science & Engineering 50 Nanyang Avenue 639798 Singapore Centre for Advanced Microscopy Australian National University Sullivan's Creek Road Canberra ACT 0200 Australia ; #======================================================================= data_Average #======================================================================= # 4. CHEMICAL DATA _chemical_formula_iupac 'Ca Nd Ga3 O7' _chemical_formula_sum 'Ca1.023 Ga3 Nd0.977 O7' _chemical_formula_weight 503.1 #======================================================================= # 5. CRYSTAL DATA _space_group_crystal_system tetragonal _space_group_name_H-M_alt 'P -4 21 m' _space_group_name_Hall 'P -4;2ab' _space_group_IT_number 113 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z 3 y,-x,-z 4 -y,x,-z 5 -x+1/2,y+1/2,-z 6 x+1/2,-y+1/2,-z 7 -y+1/2,-x+1/2,z 8 y+1/2,x+1/2,z _cell_length_a 7.8868(4) _cell_length_b 7.8868(4) _cell_length_c 5.2243(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 324.96(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used 17097 _cell_measurement_theta_min 2.07 _cell_measurement_theta_max 33 _cell_measurement_temperature 293 _exptl_crystal_type_of_structure cryst _exptl_crystal_density_diffrn 5.1398 _exptl_crystal_F_000 456 _exptl_absorpt_coefficient_mu 20.775 _exptl_crystal_description 'irregular' _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.08 _exptl_crystal_size_rad ? _exptl_crystal_colour 'violet under sunlight' _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_process_details ;R.H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38. ; _exptl_absorpt_correction_T_min 0.4226 _exptl_absorpt_correction_T_max 1 _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Bruker CCD' _diffrn_detector ? _diffrn_detector_area_resol_mean ? _diffrn_measurement_method \w/2\q _diffrn_measurement_specimen_support ? _diffrn_reflns_number 2366 _diffrn_reflns_theta_min 3.65 _diffrn_reflns_theta_max 33.53 _diffrn_reflns_theta_full 32.92 _diffrn_measured_fraction_theta_max 0.94 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0319 _diffrn_reflns_av_unetI/netI 0.0246 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 5 _reflns_number_total 644 _reflns_number_gt 637 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0297 _refine_ls_wR_factor_gt 0.0425 _refine_ls_R_factor_all 0.0299 _refine_ls_wR_factor_ref 0.0425 _refine_ls_goodness_of_fit_ref 2.53 _refine_ls_goodness_of_fit_gt 2.54 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 644 _refine_ls_number_parameters 36 _refine_ls_number_restraints 0 _refine_ls_number_constraints 6 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0079 _refine_ls_shift/su_mean 0.0023 _refine_diff_density_max 2.98 _refine_diff_density_min -1.41 _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 3300(200) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Nd -0.1943 3.0179 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ga 0.2307 1.6083 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Nd1 Nd 0.84081(5) 0.34081(5) 0.49515(10) Uani 0.01327(14) 4 0.475(3) d . . . Ca1 Ca 0.84081(5) 0.34081(5) 0.49515(10) Uani 0.01327(14) 4 0.525(3) d . . . Ga1 Ga 0 0 0 Uani 0.0111(2) 2 1 d . . . Ga2 Ga 1.14349(6) 0.35651(6) -0.03521(14) Uani 0.00898(15) 4 1 d . . . O1 O 1.1401(5) 0.3599(5) 0.3065(9) Uani 0.0211(11) 4 1 d . . . O2 O 1 0.5 0.8010(15) Uani 0.032(2) 2 1 d . . . O3 O -0.1620(6) 0.0905(11) 0.2085(9) Uani 0.050(2) 8 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Nd1 Nd 0.0162(2) 0.0162(2) 0.0073(3) -0.00757(17) 0.00013(12) 0.00013(12) Ca1 Ca 0.0162(2) 0.0162(2) 0.0073(3) -0.00757(17) 0.00013(12) 0.00013(12) Ga1 Ga 0.0123(3) 0.0123(3) 0.0087(5) 0 0 0 Ga2 Ga 0.0105(2) 0.0105(2) 0.0059(3) -0.0013(2) 0.00162(15) -0.00162(15) O1 O 0.0268(18) 0.0268(18) 0.010(2) 0.014(3) 0.0026(13) -0.0026(13) O2 O 0.048(4) 0.048(4) 0.002(3) 0.033(5) 0 0 O3 O 0.022(2) 0.111(6) 0.0169(19) 0.035(3) -0.0131(17) -0.026(3) #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Nd1 Ca1 . . 0 ? Nd1 Ga2 . 1_556 3.4254(8) ? Nd1 Ga2 . 2_766 3.4254(8) ? Nd1 Ga2 . 4_645 3.2585(8) ? Nd1 O1 . . 2.562(4) ? Nd1 O1 . 2_765 2.562(4) ? Nd1 O1 . 4_646 2.467(4) ? Nd1 O2 . . 2.389(5) ? Nd1 O3 . 1_655 2.478(8) ? Nd1 O3 . 3_656 2.875(7) ? Nd1 O3 . 5_556 2.875(7) ? Nd1 O3 . 8_555 2.478(8) ? Ca1 Ga2 . 1_556 3.4254(8) ? Ca1 Ga2 . 2_766 3.4254(8) ? Ca1 Ga2 . 4_645 3.2585(8) ? Ca1 O1 . . 2.562(4) ? Ca1 O1 . 2_765 2.562(4) ? Ca1 O1 . 4_646 2.467(4) ? Ca1 O2 . . 2.389(5) ? Ca1 O3 . 1_655 2.478(8) ? Ca1 O3 . 3_656 2.875(7) ? Ca1 O3 . 5_556 2.875(7) ? Ca1 O3 . 8_555 2.478(8) ? Ga1 Ga2 . 1_455 3.0365(5) ? Ga1 Ga2 . 2_655 3.0365(5) ? Ga1 Ga2 . 3_565 3.0365(5) ? Ga1 Ga2 . 4_545 3.0365(5) ? Ga1 O1 . 1_455 3.441(4) ? Ga1 O1 . 2_655 3.441(4) ? Ga1 O1 . 3_565 3.441(4) ? Ga1 O1 . 4_545 3.441(4) ? Ga1 O3 . . 1.824(6) ? Ga1 O3 . 2_555 1.824(6) ? Ga1 O3 . 3_555 1.824(6) ? Ga1 O3 . 4_555 1.824(6) ? Ga2 Ga2 . 2_765 3.2008(7) ? Ga2 O1 . 1_554 3.439(5) ? Ga2 O1 . . 1.786(5) ? Ga2 O2 . 1_554 1.815(4) ? Ga2 O3 . 1_655 3.439(7) ? Ga2 O3 . 3_655 1.830(5) ? Ga2 O3 . 6_655 1.830(5) ? Ga2 O3 . 7_655 3.439(7) ? O1 O1 . 2_765 3.124(6) ? O1 O2 . 1_554 3.069(8) ? O1 O2 . . 3.019(8) ? O1 O3 . 1_655 3.233(8) ? O1 O3 . 3_655 3.135(7) ? O1 O3 . 3_656 3.002(7) ? O1 O3 . 6_655 3.135(7) ? O1 O3 . 6_656 3.002(7) ? O1 O3 . 7_655 3.233(8) ? O2 O3 . 3_656 2.760(5) ? O2 O3 . 4_666 2.760(5) ? O2 O3 . 5_556 2.760(5) ? O2 O3 . 6_656 2.760(5) ? O3 O3 . 2_555 2.927(9) ? O3 O3 . 3_555 3.005(9) ? O3 O3 . 4_555 3.005(9) ? O3 O3 . 8_455 2.761(10) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Ca1 Nd1 Ga2 . . 1_556 0 ? Ca1 Nd1 Ga2 . . 2_766 0 ? Ca1 Nd1 Ga2 . . 4_645 0 ? Ca1 Nd1 O1 . . . 0 ? Ca1 Nd1 O1 . . 2_765 0 ? Ca1 Nd1 O1 . . 4_646 0 ? Ca1 Nd1 O2 . . . 0 ? Ca1 Nd1 O3 . . 1_655 0 ? Ca1 Nd1 O3 . . 3_656 0 ? Ca1 Nd1 O3 . . 5_556 0 ? Ca1 Nd1 O3 . . 8_555 0 ? Ga2 Nd1 Ga2 1_556 . 2_766 55.707(15) ? Ga2 Nd1 Ga2 1_556 . 4_645 151.437(18) ? Ga2 Nd1 O1 1_556 . . 68.37(11) ? Ga2 Nd1 O1 1_556 . 2_765 101.61(10) ? Ga2 Nd1 O1 1_556 . 4_646 99.76(11) ? Ga2 Nd1 O2 1_556 . . 30.18(5) ? Ga2 Nd1 O3 1_556 . 1_655 117.90(13) ? Ga2 Nd1 O3 1_556 . 3_656 32.28(10) ? Ga2 Nd1 O3 1_556 . 5_556 86.06(10) ? Ga2 Nd1 O3 1_556 . 8_555 171.26(15) ? Ga2 Nd1 Ga2 2_766 . 4_645 151.437(18) ? Ga2 Nd1 O1 2_766 . . 101.61(10) ? Ga2 Nd1 O1 2_766 . 2_765 68.37(11) ? Ga2 Nd1 O1 2_766 . 4_646 99.76(11) ? Ga2 Nd1 O2 2_766 . . 30.18(5) ? Ga2 Nd1 O3 2_766 . 1_655 171.26(15) ? Ga2 Nd1 O3 2_766 . 3_656 86.06(10) ? Ga2 Nd1 O3 2_766 . 5_556 32.28(10) ? Ga2 Nd1 O3 2_766 . 8_555 117.90(13) ? Ga2 Nd1 O1 4_645 . . 100.63(10) ? Ga2 Nd1 O1 4_645 . 2_765 100.63(10) ? Ga2 Nd1 O1 4_645 . 4_646 72.35(11) ? Ga2 Nd1 O2 4_645 . . 174.47(14) ? Ga2 Nd1 O3 4_645 . 1_655 33.86(13) ? Ga2 Nd1 O3 4_645 . 3_656 119.34(10) ? Ga2 Nd1 O3 4_645 . 5_556 119.34(10) ? Ga2 Nd1 O3 4_645 . 8_555 33.86(13) ? O1 Nd1 O1 . . 2_765 75.14(13) ? O1 Nd1 O1 . . 4_646 142.23(13) ? O1 Nd1 O2 . . . 75.06(15) ? O1 Nd1 O3 . . 1_655 79.78(15) ? O1 Nd1 O3 . . 3_656 66.74(17) ? O1 Nd1 O3 . . 5_556 128.23(16) ? O1 Nd1 O3 . . 8_555 120.13(19) ? O1 Nd1 O1 2_765 . 4_646 142.23(13) ? O1 Nd1 O2 2_765 . . 75.06(15) ? O1 Nd1 O3 2_765 . 1_655 120.13(19) ? O1 Nd1 O3 2_765 . 3_656 128.23(16) ? O1 Nd1 O3 2_765 . 5_556 66.74(17) ? O1 Nd1 O3 2_765 . 8_555 79.78(15) ? O1 Nd1 O2 4_646 . . 113.19(18) ? O1 Nd1 O3 4_646 . 1_655 74.74(17) ? O1 Nd1 O3 4_646 . 3_656 84.18(17) ? O1 Nd1 O3 4_646 . 5_556 84.18(17) ? O1 Nd1 O3 4_646 . 8_555 74.74(17) ? O2 Nd1 O3 . . 1_655 145.86(12) ? O2 Nd1 O3 . . 3_656 62.45(11) ? O2 Nd1 O3 . . 5_556 62.45(11) ? O2 Nd1 O3 . . 8_555 145.86(12) ? O3 Nd1 O3 1_655 . 3_656 86.61(17) ? O3 Nd1 O3 1_655 . 5_556 150.09(16) ? O3 Nd1 O3 1_655 . 8_555 67.70(18) ? O3 Nd1 O3 3_656 . 5_556 112.46(15) ? O3 Nd1 O3 3_656 . 8_555 150.09(16) ? O3 Nd1 O3 5_556 . 8_555 86.61(17) ? Nd1 Ca1 Ga2 . . 1_556 0 ? Nd1 Ca1 Ga2 . . 2_766 0 ? Nd1 Ca1 Ga2 . . 4_645 0 ? Nd1 Ca1 O1 . . . 0 ? Nd1 Ca1 O1 . . 2_765 0 ? Nd1 Ca1 O1 . . 4_646 0 ? Nd1 Ca1 O2 . . . 0 ? Nd1 Ca1 O3 . . 1_655 0 ? Nd1 Ca1 O3 . . 3_656 0 ? Nd1 Ca1 O3 . . 5_556 0 ? Nd1 Ca1 O3 . . 8_555 0 ? Ga2 Ca1 Ga2 1_556 . 2_766 55.707(15) ? Ga2 Ca1 Ga2 1_556 . 4_645 151.437(18) ? Ga2 Ca1 O1 1_556 . . 68.37(11) ? Ga2 Ca1 O1 1_556 . 2_765 101.61(10) ? Ga2 Ca1 O1 1_556 . 4_646 99.76(11) ? Ga2 Ca1 O2 1_556 . . 30.18(5) ? Ga2 Ca1 O3 1_556 . 1_655 117.90(13) ? Ga2 Ca1 O3 1_556 . 3_656 32.28(10) ? Ga2 Ca1 O3 1_556 . 5_556 86.06(10) ? Ga2 Ca1 O3 1_556 . 8_555 171.26(15) ? Ga2 Ca1 Ga2 2_766 . 4_645 151.437(18) ? Ga2 Ca1 O1 2_766 . . 101.61(10) ? Ga2 Ca1 O1 2_766 . 2_765 68.37(11) ? Ga2 Ca1 O1 2_766 . 4_646 99.76(11) ? Ga2 Ca1 O2 2_766 . . 30.18(5) ? Ga2 Ca1 O3 2_766 . 1_655 171.26(15) ? Ga2 Ca1 O3 2_766 . 3_656 86.06(10) ? Ga2 Ca1 O3 2_766 . 5_556 32.28(10) ? Ga2 Ca1 O3 2_766 . 8_555 117.90(13) ? Ga2 Ca1 O1 4_645 . . 100.63(10) ? Ga2 Ca1 O1 4_645 . 2_765 100.63(10) ? Ga2 Ca1 O1 4_645 . 4_646 72.35(11) ? Ga2 Ca1 O2 4_645 . . 174.47(14) ? Ga2 Ca1 O3 4_645 . 1_655 33.86(13) ? Ga2 Ca1 O3 4_645 . 3_656 119.34(10) ? Ga2 Ca1 O3 4_645 . 5_556 119.34(10) ? Ga2 Ca1 O3 4_645 . 8_555 33.86(13) ? O1 Ca1 O1 . . 2_765 75.14(13) ? O1 Ca1 O1 . . 4_646 142.23(13) ? O1 Ca1 O2 . . . 75.06(15) ? O1 Ca1 O3 . . 1_655 79.78(15) ? O1 Ca1 O3 . . 3_656 66.74(17) ? O1 Ca1 O3 . . 5_556 128.23(16) ? O1 Ca1 O3 . . 8_555 120.13(19) ? O1 Ca1 O1 2_765 . 4_646 142.23(13) ? O1 Ca1 O2 2_765 . . 75.06(15) ? O1 Ca1 O3 2_765 . 1_655 120.13(19) ? O1 Ca1 O3 2_765 . 3_656 128.23(16) ? O1 Ca1 O3 2_765 . 5_556 66.74(17) ? O1 Ca1 O3 2_765 . 8_555 79.78(15) ? O1 Ca1 O2 4_646 . . 113.19(18) ? O1 Ca1 O3 4_646 . 1_655 74.74(17) ? O1 Ca1 O3 4_646 . 3_656 84.18(17) ? O1 Ca1 O3 4_646 . 5_556 84.18(17) ? O1 Ca1 O3 4_646 . 8_555 74.74(17) ? O2 Ca1 O3 . . 1_655 145.86(12) ? O2 Ca1 O3 . . 3_656 62.45(11) ? O2 Ca1 O3 . . 5_556 62.45(11) ? O2 Ca1 O3 . . 8_555 145.86(12) ? O3 Ca1 O3 1_655 . 3_656 86.61(17) ? O3 Ca1 O3 1_655 . 5_556 150.09(16) ? O3 Ca1 O3 1_655 . 8_555 67.70(18) ? O3 Ca1 O3 3_656 . 5_556 112.46(15) ? O3 Ca1 O3 3_656 . 8_555 150.09(16) ? O3 Ca1 O3 5_556 . 8_555 86.61(17) ? Ga2 Ga1 Ga2 1_455 . 2_655 173.054(19) ? Ga2 Ga1 Ga2 1_455 . 3_565 90.210(13) ? Ga2 Ga1 Ga2 1_455 . 4_545 90.210(13) ? Ga2 Ga1 O1 1_455 . 1_455 31.21(8) ? Ga2 Ga1 O1 1_455 . 2_655 155.73(8) ? Ga2 Ga1 O1 1_455 . 3_565 87.80(7) ? Ga2 Ga1 O1 1_455 . 4_545 88.97(7) ? Ga2 Ga1 O3 1_455 . . 86.3(3) ? Ga2 Ga1 O3 1_455 . 2_555 97.9(3) ? Ga2 Ga1 O3 1_455 . 3_555 33.85(15) ? Ga2 Ga1 O3 1_455 . 4_555 139.30(15) ? Ga2 Ga1 Ga2 2_655 . 3_565 90.210(13) ? Ga2 Ga1 Ga2 2_655 . 4_545 90.210(13) ? Ga2 Ga1 O1 2_655 . 1_455 155.73(8) ? Ga2 Ga1 O1 2_655 . 2_655 31.21(8) ? Ga2 Ga1 O1 2_655 . 3_565 88.97(7) ? Ga2 Ga1 O1 2_655 . 4_545 87.80(7) ? Ga2 Ga1 O3 2_655 . . 97.9(3) ? Ga2 Ga1 O3 2_655 . 2_555 86.3(3) ? Ga2 Ga1 O3 2_655 . 3_555 139.30(15) ? Ga2 Ga1 O3 2_655 . 4_555 33.85(15) ? Ga2 Ga1 Ga2 3_565 . 4_545 173.054(19) ? Ga2 Ga1 O1 3_565 . 1_455 88.97(7) ? Ga2 Ga1 O1 3_565 . 2_655 87.80(7) ? Ga2 Ga1 O1 3_565 . 3_565 31.21(8) ? Ga2 Ga1 O1 3_565 . 4_545 155.73(8) ? Ga2 Ga1 O3 3_565 . . 139.30(15) ? Ga2 Ga1 O3 3_565 . 2_555 33.85(15) ? Ga2 Ga1 O3 3_565 . 3_555 86.3(3) ? Ga2 Ga1 O3 3_565 . 4_555 97.9(3) ? Ga2 Ga1 O1 4_545 . 1_455 87.80(7) ? Ga2 Ga1 O1 4_545 . 2_655 88.97(7) ? Ga2 Ga1 O1 4_545 . 3_565 155.73(8) ? Ga2 Ga1 O1 4_545 . 4_545 31.21(8) ? Ga2 Ga1 O3 4_545 . . 33.85(15) ? Ga2 Ga1 O3 4_545 . 2_555 139.30(15) ? Ga2 Ga1 O3 4_545 . 3_555 97.9(3) ? Ga2 Ga1 O3 4_545 . 4_555 86.3(3) ? O1 Ga1 O1 1_455 . 2_655 124.54(11) ? O1 Ga1 O1 1_455 . 3_565 102.50(10) ? O1 Ga1 O1 1_455 . 4_545 102.50(10) ? O1 Ga1 O3 1_455 . . 67.9(2) ? O1 Ga1 O3 1_455 . 2_555 79.6(3) ? O1 Ga1 O3 1_455 . 3_555 64.82(17) ? O1 Ga1 O3 1_455 . 4_555 168.85(19) ? O1 Ga1 O1 2_655 . 3_565 102.50(10) ? O1 Ga1 O1 2_655 . 4_545 102.50(10) ? O1 Ga1 O3 2_655 . . 79.6(3) ? O1 Ga1 O3 2_655 . 2_555 67.9(2) ? O1 Ga1 O3 2_655 . 3_555 168.85(19) ? O1 Ga1 O3 2_655 . 4_555 64.82(17) ? O1 Ga1 O1 3_565 . 4_545 124.54(11) ? O1 Ga1 O3 3_565 . . 168.85(19) ? O1 Ga1 O3 3_565 . 2_555 64.82(17) ? O1 Ga1 O3 3_565 . 3_555 67.9(2) ? O1 Ga1 O3 3_565 . 4_555 79.6(3) ? O1 Ga1 O3 4_545 . . 64.82(17) ? O1 Ga1 O3 4_545 . 2_555 168.85(19) ? O1 Ga1 O3 4_545 . 3_555 79.6(3) ? O1 Ga1 O3 4_545 . 4_555 67.9(2) ? O3 Ga1 O3 . . 2_555 106.7(2) ? O3 Ga1 O3 . . 3_555 110.9(3) ? O3 Ga1 O3 . . 4_555 110.9(3) ? O3 Ga1 O3 2_555 . 3_555 110.9(3) ? O3 Ga1 O3 2_555 . 4_555 110.9(3) ? O3 Ga1 O3 3_555 . 4_555 106.7(2) ? Nd1 Ga2 Nd1 1_554 . 2_764 62.441(15) ? Nd1 Ga2 Nd1 1_554 . 3_665 77.724(18) ? Nd1 Ga2 Ca1 1_554 . 1_554 0.0(5) ? Nd1 Ga2 Ca1 1_554 . 2_764 62.441(15) ? Nd1 Ga2 Ca1 1_554 . 3_665 77.724(18) ? Nd1 Ga2 Ga1 1_554 . 1_655 75.534(14) ? Nd1 Ga2 Ga1 1_554 . 5_655 134.60(2) ? Nd1 Ga2 Ga2 1_554 . 2_765 62.147(17) ? Nd1 Ga2 O1 1_554 . 1_554 43.83(7) ? Nd1 Ga2 O1 1_554 . . 134.92(13) ? Nd1 Ga2 O2 1_554 . 1_554 41.43(13) ? Nd1 Ga2 O3 1_554 . 1_655 75.81(8) ? Nd1 Ga2 O3 1_554 . 3_655 57.1(2) ? Nd1 Ga2 O3 1_554 . 6_655 103.78(15) ? Nd1 Ga2 O3 1_554 . 7_655 135.69(9) ? Nd1 Ga2 Nd1 2_764 . 3_665 77.724(18) ? Nd1 Ga2 Ca1 2_764 . 1_554 62.441(15) ? Nd1 Ga2 Ca1 2_764 . 2_764 0.0(5) ? Nd1 Ga2 Ca1 2_764 . 3_665 77.724(18) ? Nd1 Ga2 Ga1 2_764 . 1_655 134.60(2) ? Nd1 Ga2 Ga1 2_764 . 5_655 75.534(14) ? Nd1 Ga2 Ga2 2_764 . 2_765 62.147(17) ? Nd1 Ga2 O1 2_764 . 1_554 43.83(7) ? Nd1 Ga2 O1 2_764 . . 134.92(13) ? Nd1 Ga2 O2 2_764 . 1_554 41.43(13) ? Nd1 Ga2 O3 2_764 . 1_655 135.69(9) ? Nd1 Ga2 O3 2_764 . 3_655 103.78(15) ? Nd1 Ga2 O3 2_764 . 6_655 57.1(2) ? Nd1 Ga2 O3 2_764 . 7_655 75.81(8) ? Nd1 Ga2 Ca1 3_665 . 1_554 77.724(18) ? Nd1 Ga2 Ca1 3_665 . 2_764 77.724(18) ? Nd1 Ga2 Ca1 3_665 . 3_665 0.0(5) ? Nd1 Ga2 Ga1 3_665 . 1_655 77.315(14) ? Nd1 Ga2 Ga1 3_665 . 5_655 77.315(14) ? Nd1 Ga2 Ga2 3_665 . 2_765 132.49(3) ? Nd1 Ga2 O1 3_665 . 1_554 43.12(7) ? Nd1 Ga2 O1 3_665 . . 138.74(13) ? Nd1 Ga2 O2 3_665 . 1_554 104.4(2) ? Nd1 Ga2 O3 3_665 . 1_655 108.43(12) ? Nd1 Ga2 O3 3_665 . 3_655 49.0(2) ? Nd1 Ga2 O3 3_665 . 6_655 49.0(2) ? Nd1 Ga2 O3 3_665 . 7_655 108.43(12) ? Ca1 Ga2 Ca1 1_554 . 2_764 62.441(15) ? Ca1 Ga2 Ca1 1_554 . 3_665 77.724(18) ? Ca1 Ga2 Ga1 1_554 . 1_655 75.534(14) ? Ca1 Ga2 Ga1 1_554 . 5_655 134.60(2) ? Ca1 Ga2 Ga2 1_554 . 2_765 62.147(17) ? Ca1 Ga2 O1 1_554 . 1_554 43.83(7) ? Ca1 Ga2 O1 1_554 . . 134.92(13) ? Ca1 Ga2 O2 1_554 . 1_554 41.43(13) ? Ca1 Ga2 O3 1_554 . 1_655 75.81(8) ? Ca1 Ga2 O3 1_554 . 3_655 57.1(2) ? Ca1 Ga2 O3 1_554 . 6_655 103.78(15) ? Ca1 Ga2 O3 1_554 . 7_655 135.69(9) ? Ca1 Ga2 Ca1 2_764 . 3_665 77.724(18) ? Ca1 Ga2 Ga1 2_764 . 1_655 134.60(2) ? Ca1 Ga2 Ga1 2_764 . 5_655 75.534(14) ? Ca1 Ga2 Ga2 2_764 . 2_765 62.147(17) ? Ca1 Ga2 O1 2_764 . 1_554 43.83(7) ? Ca1 Ga2 O1 2_764 . . 134.92(13) ? Ca1 Ga2 O2 2_764 . 1_554 41.43(13) ? Ca1 Ga2 O3 2_764 . 1_655 135.69(9) ? Ca1 Ga2 O3 2_764 . 3_655 103.78(15) ? Ca1 Ga2 O3 2_764 . 6_655 57.1(2) ? Ca1 Ga2 O3 2_764 . 7_655 75.81(8) ? Ca1 Ga2 Ga1 3_665 . 1_655 77.315(14) ? Ca1 Ga2 Ga1 3_665 . 5_655 77.315(14) ? Ca1 Ga2 Ga2 3_665 . 2_765 132.49(3) ? Ca1 Ga2 O1 3_665 . 1_554 43.12(7) ? Ca1 Ga2 O1 3_665 . . 138.74(13) ? Ca1 Ga2 O2 3_665 . 1_554 104.4(2) ? Ca1 Ga2 O3 3_665 . 1_655 108.43(12) ? Ca1 Ga2 O3 3_665 . 3_655 49.0(2) ? Ca1 Ga2 O3 3_665 . 6_655 49.0(2) ? Ca1 Ga2 O3 3_665 . 7_655 108.43(12) ? Ga1 Ga2 Ga1 1_655 . 5_655 133.356(18) ? Ga1 Ga2 Ga2 1_655 . 2_765 113.032(18) ? Ga1 Ga2 O1 1_655 . 1_554 93.72(7) ? Ga1 Ga2 O1 1_655 . . 87.01(13) ? Ga1 Ga2 O2 1_655 . 1_554 111.94(4) ? Ga1 Ga2 O3 1_655 . 1_655 31.96(12) ? Ga1 Ga2 O3 1_655 . 3_655 33.73(17) ? Ga1 Ga2 O3 1_655 . 6_655 123.6(3) ? Ga1 Ga2 O3 1_655 . 7_655 148.61(9) ? Ga1 Ga2 Ga2 5_655 . 2_765 113.032(18) ? Ga1 Ga2 O1 5_655 . 1_554 93.72(7) ? Ga1 Ga2 O1 5_655 . . 87.01(13) ? Ga1 Ga2 O2 5_655 . 1_554 111.94(4) ? Ga1 Ga2 O3 5_655 . 1_655 148.61(9) ? Ga1 Ga2 O3 5_655 . 3_655 123.6(3) ? Ga1 Ga2 O3 5_655 . 6_655 33.73(17) ? Ga1 Ga2 O3 5_655 . 7_655 31.96(12) ? Ga2 Ga2 O1 2_765 . 1_554 89.36(7) ? Ga2 Ga2 O1 2_765 . . 88.78(13) ? Ga2 Ga2 O2 2_765 . 1_554 28.1(2) ? Ga2 Ga2 O3 2_765 . 1_655 86.33(12) ? Ga2 Ga2 O3 2_765 . 3_655 115.6(3) ? Ga2 Ga2 O3 2_765 . 6_655 115.6(3) ? Ga2 Ga2 O3 2_765 . 7_655 86.33(12) ? O1 Ga2 O1 1_554 . . 178.14(14) ? O1 Ga2 O2 1_554 . 1_554 61.2(2) ? O1 Ga2 O3 1_554 . 1_655 111.68(11) ? O1 Ga2 O3 1_554 . 3_655 60.67(17) ? O1 Ga2 O3 1_554 . 6_655 60.67(17) ? O1 Ga2 O3 1_554 . 7_655 111.68(11) ? O1 Ga2 O2 . . 1_554 116.9(2) ? O1 Ga2 O3 . . 1_655 68.20(15) ? O1 Ga2 O3 . . 3_655 120.3(2) ? O1 Ga2 O3 . . 6_655 120.3(2) ? O1 Ga2 O3 . . 7_655 68.20(15) ? O2 Ga2 O3 1_554 . 1_655 96.79(13) ? O2 Ga2 O3 1_554 . 3_655 98.5(3) ? O2 Ga2 O3 1_554 . 6_655 98.5(3) ? O2 Ga2 O3 1_554 . 7_655 96.79(13) ? O3 Ga2 O3 1_655 . 3_655 60.8(2) ? O3 Ga2 O3 1_655 . 6_655 155.5(3) ? O3 Ga2 O3 1_655 . 7_655 135.87(13) ? O3 Ga2 O3 3_655 . 6_655 98.0(3) ? O3 Ga2 O3 3_655 . 7_655 155.5(3) ? O3 Ga2 O3 6_655 . 7_655 60.8(2) ? Nd1 O1 Nd1 . . 2_765 87.74(13) ? Nd1 O1 Nd1 . . 3_666 113.07(17) ? Nd1 O1 Ca1 . . . 0.0(5) ? Nd1 O1 Ca1 . . 2_765 87.74(13) ? Nd1 O1 Ca1 . . 3_666 113.07(17) ? Nd1 O1 Ga1 . . 1_655 80.49(10) ? Nd1 O1 Ga1 . . 5_655 163.29(15) ? Nd1 O1 Ga2 . . . 113.43(19) ? Nd1 O1 Ga2 . . 1_556 67.80(11) ? Nd1 O1 O1 . . 2_765 52.43(11) ? Nd1 O1 O2 . . 1_554 91.18(13) ? Nd1 O1 O2 . . . 49.86(9) ? Nd1 O1 O3 . . 1_655 48.97(13) ? Nd1 O1 O3 . . 3_655 100.7(2) ? Nd1 O1 O3 . . 3_656 61.62(19) ? Nd1 O1 O3 . . 6_655 142.8(2) ? Nd1 O1 O3 . . 6_656 99.33(18) ? Nd1 O1 O3 . . 7_655 135.22(19) ? Nd1 O1 Nd1 2_765 . 3_666 113.07(17) ? Nd1 O1 Ca1 2_765 . . 87.74(13) ? Nd1 O1 Ca1 2_765 . 2_765 0.0(5) ? Nd1 O1 Ca1 2_765 . 3_666 113.07(17) ? Nd1 O1 Ga1 2_765 . 1_655 163.29(15) ? Nd1 O1 Ga1 2_765 . 5_655 80.49(10) ? Nd1 O1 Ga2 2_765 . . 113.43(19) ? Nd1 O1 Ga2 2_765 . 1_556 67.80(11) ? Nd1 O1 O1 2_765 . 2_765 52.43(11) ? Nd1 O1 O2 2_765 . 1_554 91.18(13) ? Nd1 O1 O2 2_765 . . 49.86(9) ? Nd1 O1 O3 2_765 . 1_655 135.22(19) ? Nd1 O1 O3 2_765 . 3_655 142.8(2) ? Nd1 O1 O3 2_765 . 3_656 99.33(18) ? Nd1 O1 O3 2_765 . 6_655 100.7(2) ? Nd1 O1 O3 2_765 . 6_656 61.62(19) ? Nd1 O1 O3 2_765 . 7_655 48.97(13) ? Nd1 O1 Ca1 3_666 . . 113.07(17) ? Nd1 O1 Ca1 3_666 . 2_765 113.07(17) ? Nd1 O1 Ca1 3_666 . 3_666 0.0(5) ? Nd1 O1 Ga1 3_666 . 1_655 82.65(11) ? Nd1 O1 Ga1 3_666 . 5_655 82.65(11) ? Nd1 O1 Ga2 3_666 . . 113.61(19) ? Nd1 O1 Ga2 3_666 . 1_556 64.53(11) ? Nd1 O1 O1 3_666 . 2_765 155.2(2) ? Nd1 O1 O2 3_666 . 1_554 145.4(2) ? Nd1 O1 O2 3_666 . . 96.33(17) ? Nd1 O1 O3 3_666 . 1_655 96.75(18) ? Nd1 O1 O3 3_666 . 3_655 96.94(18) ? Nd1 O1 O3 3_666 . 3_656 52.80(18) ? Nd1 O1 O3 3_666 . 6_655 96.94(18) ? Nd1 O1 O3 3_666 . 6_656 52.80(18) ? Nd1 O1 O3 3_666 . 7_655 96.75(18) ? Ca1 O1 Ca1 . . 2_765 87.74(13) ? Ca1 O1 Ca1 . . 3_666 113.07(17) ? Ca1 O1 Ga1 . . 1_655 80.49(10) ? Ca1 O1 Ga1 . . 5_655 163.29(15) ? Ca1 O1 Ga2 . . . 113.43(19) ? Ca1 O1 Ga2 . . 1_556 67.80(11) ? Ca1 O1 O1 . . 2_765 52.43(11) ? Ca1 O1 O2 . . 1_554 91.18(13) ? Ca1 O1 O2 . . . 49.86(9) ? Ca1 O1 O3 . . 1_655 48.97(13) ? Ca1 O1 O3 . . 3_655 100.7(2) ? Ca1 O1 O3 . . 3_656 61.62(19) ? Ca1 O1 O3 . . 6_655 142.8(2) ? Ca1 O1 O3 . . 6_656 99.33(18) ? Ca1 O1 O3 . . 7_655 135.22(19) ? Ca1 O1 Ca1 2_765 . 3_666 113.07(17) ? Ca1 O1 Ga1 2_765 . 1_655 163.29(15) ? Ca1 O1 Ga1 2_765 . 5_655 80.49(10) ? Ca1 O1 Ga2 2_765 . . 113.43(19) ? Ca1 O1 Ga2 2_765 . 1_556 67.80(11) ? Ca1 O1 O1 2_765 . 2_765 52.43(11) ? Ca1 O1 O2 2_765 . 1_554 91.18(13) ? Ca1 O1 O2 2_765 . . 49.86(9) ? Ca1 O1 O3 2_765 . 1_655 135.22(19) ? Ca1 O1 O3 2_765 . 3_655 142.8(2) ? Ca1 O1 O3 2_765 . 3_656 99.33(18) ? Ca1 O1 O3 2_765 . 6_655 100.7(2) ? Ca1 O1 O3 2_765 . 6_656 61.62(19) ? Ca1 O1 O3 2_765 . 7_655 48.97(13) ? Ca1 O1 Ga1 3_666 . 1_655 82.65(11) ? Ca1 O1 Ga1 3_666 . 5_655 82.65(11) ? Ca1 O1 Ga2 3_666 . . 113.61(19) ? Ca1 O1 Ga2 3_666 . 1_556 64.53(11) ? Ca1 O1 O1 3_666 . 2_765 155.2(2) ? Ca1 O1 O2 3_666 . 1_554 145.4(2) ? Ca1 O1 O2 3_666 . . 96.33(17) ? Ca1 O1 O3 3_666 . 1_655 96.75(18) ? Ca1 O1 O3 3_666 . 3_655 96.94(18) ? Ca1 O1 O3 3_666 . 3_656 52.80(18) ? Ca1 O1 O3 3_666 . 6_655 96.94(18) ? Ca1 O1 O3 3_666 . 6_656 52.80(18) ? Ca1 O1 O3 3_666 . 7_655 96.75(18) ? Ga1 O1 Ga1 1_655 . 5_655 108.24(12) ? Ga1 O1 Ga2 1_655 . . 61.78(12) ? Ga1 O1 Ga2 1_655 . 1_556 117.47(12) ? Ga1 O1 O1 1_655 . 2_765 110.87(14) ? Ga1 O1 O2 1_655 . 1_554 77.34(11) ? Ga1 O1 O2 1_655 . . 125.63(13) ? Ga1 O1 O3 1_655 . 1_655 31.52(12) ? Ga1 O1 O3 1_655 . 3_655 31.77(11) ? Ga1 O1 O3 1_655 . 3_656 85.53(14) ? Ga1 O1 O3 1_655 . 6_655 82.15(18) ? Ga1 O1 O3 1_655 . 6_656 131.9(2) ? Ga1 O1 O3 1_655 . 7_655 138.16(18) ? Ga1 O1 Ga2 5_655 . . 61.78(12) ? Ga1 O1 Ga2 5_655 . 1_556 117.47(12) ? Ga1 O1 O1 5_655 . 2_765 110.87(14) ? Ga1 O1 O2 5_655 . 1_554 77.34(11) ? Ga1 O1 O2 5_655 . . 125.63(13) ? Ga1 O1 O3 5_655 . 1_655 138.16(18) ? Ga1 O1 O3 5_655 . 3_655 82.15(18) ? Ga1 O1 O3 5_655 . 3_656 131.9(2) ? Ga1 O1 O3 5_655 . 6_655 31.77(11) ? Ga1 O1 O3 5_655 . 6_656 85.53(14) ? Ga1 O1 O3 5_655 . 7_655 31.52(12) ? Ga2 O1 Ga2 . . 1_556 178.14(19) ? Ga2 O1 O1 . . 2_765 91.22(18) ? Ga2 O1 O2 . . 1_554 31.83(11) ? Ga2 O1 O2 . . . 150.1(2) ? Ga2 O1 O3 . . 1_655 80.96(17) ? Ga2 O1 O3 . . 3_655 30.27(12) ? Ga2 O1 O3 . . 3_656 146.9(2) ? Ga2 O1 O3 . . 6_655 30.27(12) ? Ga2 O1 O3 . . 6_656 146.9(2) ? Ga2 O1 O3 . . 7_655 80.96(17) ? Ga2 O1 O1 1_556 . 2_765 90.64(14) ? Ga2 O1 O2 1_556 . 1_554 150.03(15) ? Ga2 O1 O2 1_556 . . 31.80(9) ? Ga2 O1 O3 1_556 . 1_655 99.15(14) ? Ga2 O1 O3 1_556 . 3_655 148.78(16) ? Ga2 O1 O3 1_556 . 3_656 32.10(11) ? Ga2 O1 O3 1_556 . 6_655 148.78(16) ? Ga2 O1 O3 1_556 . 6_656 32.10(11) ? Ga2 O1 O3 1_556 . 7_655 99.15(14) ? O1 O1 O2 2_765 . 1_554 59.40(14) ? O1 O1 O2 2_765 . . 58.84(14) ? O1 O1 O3 2_765 . 1_655 86.78(18) ? O1 O1 O3 2_765 . 3_655 105.3(2) ? O1 O1 O3 2_765 . 3_656 106.0(2) ? O1 O1 O3 2_765 . 6_655 105.3(2) ? O1 O1 O3 2_765 . 6_656 106.0(2) ? O1 O1 O3 2_765 . 7_655 86.78(18) ? O2 O1 O2 1_554 . . 118.23(16) ? O2 O1 O3 1_554 . 1_655 80.50(15) ? O2 O1 O3 1_554 . 3_655 52.82(14) ? O2 O1 O3 1_554 . 3_656 150.1(2) ? O2 O1 O3 1_554 . 6_655 52.82(14) ? O2 O1 O3 1_554 . 6_656 150.1(2) ? O2 O1 O3 1_554 . 7_655 80.50(15) ? O2 O1 O3 . . 1_655 96.11(15) ? O2 O1 O3 . . 3_655 150.6(2) ? O2 O1 O3 . . 3_656 54.57(15) ? O2 O1 O3 . . 6_655 150.6(2) ? O2 O1 O3 . . 6_656 54.57(15) ? O2 O1 O3 . . 7_655 96.11(15) ? O3 O1 O3 1_655 . 3_655 56.28(18) ? O3 O1 O3 1_655 . 3_656 72.30(19) ? O3 O1 O3 1_655 . 6_655 108.2(2) ? O3 O1 O3 1_655 . 6_656 127.1(2) ? O3 O1 O3 1_655 . 7_655 160.6(2) ? O3 O1 O3 3_655 . 3_656 116.69(18) ? O3 O1 O3 3_655 . 6_655 52.2(2) ? O3 O1 O3 3_655 . 6_656 148.7(2) ? O3 O1 O3 3_655 . 7_655 108.2(2) ? O3 O1 O3 3_656 . 6_655 148.7(2) ? O3 O1 O3 3_656 . 6_656 54.8(2) ? O3 O1 O3 3_656 . 7_655 127.1(2) ? O3 O1 O3 6_655 . 6_656 116.69(18) ? O3 O1 O3 6_655 . 7_655 56.28(18) ? O3 O1 O3 6_656 . 7_655 72.30(19) ? Nd1 O2 Nd1 . . 2_765 96.0(3) ? Nd1 O2 Ca1 . . . 0.0(5) ? Nd1 O2 Ca1 . . 2_765 96.0(3) ? Nd1 O2 Ga2 . . 1_556 108.39(8) ? Nd1 O2 Ga2 . . 2_766 108.39(8) ? Nd1 O2 O1 . . . 55.08(16) ? Nd1 O2 O1 . . 1_556 125.15(11) ? Nd1 O2 O1 . . 2_765 55.08(16) ? Nd1 O2 O1 . . 2_766 125.15(11) ? Nd1 O2 O3 . . 3_656 67.44(16) ? Nd1 O2 O3 . . 4_666 111.1(2) ? Nd1 O2 O3 . . 5_556 67.44(16) ? Nd1 O2 O3 . . 6_656 111.1(2) ? Nd1 O2 Ca1 2_765 . . 96.0(3) ? Nd1 O2 Ca1 2_765 . 2_765 0.0(5) ? Nd1 O2 Ga2 2_765 . 1_556 108.39(8) ? Nd1 O2 Ga2 2_765 . 2_766 108.39(8) ? Nd1 O2 O1 2_765 . . 55.08(16) ? Nd1 O2 O1 2_765 . 1_556 125.15(11) ? Nd1 O2 O1 2_765 . 2_765 55.08(16) ? Nd1 O2 O1 2_765 . 2_766 125.15(11) ? Nd1 O2 O3 2_765 . 3_656 111.1(2) ? Nd1 O2 O3 2_765 . 4_666 67.44(16) ? Nd1 O2 O3 2_765 . 5_556 111.1(2) ? Nd1 O2 O3 2_765 . 6_656 67.44(16) ? Ca1 O2 Ca1 . . 2_765 96.0(3) ? Ca1 O2 Ga2 . . 1_556 108.39(8) ? Ca1 O2 Ga2 . . 2_766 108.39(8) ? Ca1 O2 O1 . . . 55.08(16) ? Ca1 O2 O1 . . 1_556 125.15(11) ? Ca1 O2 O1 . . 2_765 55.08(16) ? Ca1 O2 O1 . . 2_766 125.15(11) ? Ca1 O2 O3 . . 3_656 67.44(16) ? Ca1 O2 O3 . . 4_666 111.1(2) ? Ca1 O2 O3 . . 5_556 67.44(16) ? Ca1 O2 O3 . . 6_656 111.1(2) ? Ca1 O2 Ga2 2_765 . 1_556 108.39(8) ? Ca1 O2 Ga2 2_765 . 2_766 108.39(8) ? Ca1 O2 O1 2_765 . . 55.08(16) ? Ca1 O2 O1 2_765 . 1_556 125.15(11) ? Ca1 O2 O1 2_765 . 2_765 55.08(16) ? Ca1 O2 O1 2_765 . 2_766 125.15(11) ? Ca1 O2 O3 2_765 . 3_656 111.1(2) ? Ca1 O2 O3 2_765 . 4_666 67.44(16) ? Ca1 O2 O3 2_765 . 5_556 111.1(2) ? Ca1 O2 O3 2_765 . 6_656 67.44(16) ? Ga2 O2 Ga2 1_556 . 2_766 123.7(4) ? Ga2 O2 O1 1_556 . . 86.97(16) ? Ga2 O2 O1 1_556 . 1_556 31.26(16) ? Ga2 O2 O1 1_556 . 2_765 149.3(3) ? Ga2 O2 O1 1_556 . 2_766 92.5(3) ? Ga2 O2 O3 1_556 . 3_656 40.97(14) ? Ga2 O2 O3 1_556 . 4_666 140.5(3) ? Ga2 O2 O3 1_556 . 5_556 140.5(3) ? Ga2 O2 O3 1_556 . 6_656 40.97(14) ? Ga2 O2 O1 2_766 . . 149.3(3) ? Ga2 O2 O1 2_766 . 1_556 92.5(3) ? Ga2 O2 O1 2_766 . 2_765 86.97(16) ? Ga2 O2 O1 2_766 . 2_766 31.26(16) ? Ga2 O2 O3 2_766 . 3_656 140.5(3) ? Ga2 O2 O3 2_766 . 4_666 40.97(14) ? Ga2 O2 O3 2_766 . 5_556 40.97(14) ? Ga2 O2 O3 2_766 . 6_656 140.5(3) ? O1 O2 O1 . . 1_556 118.23(11) ? O1 O2 O1 . . 2_765 62.33(19) ? O1 O2 O1 . . 2_766 179.44(19) ? O1 O2 O3 . . 3_656 62.40(16) ? O1 O2 O3 . . 4_666 115.6(3) ? O1 O2 O3 . . 5_556 115.6(3) ? O1 O2 O3 . . 6_656 62.40(16) ? O1 O2 O1 1_556 . 2_765 179.44(19) ? O1 O2 O1 1_556 . 2_766 61.21(18) ? O1 O2 O3 1_556 . 3_656 64.82(16) ? O1 O2 O3 1_556 . 4_666 117.1(2) ? O1 O2 O3 1_556 . 5_556 117.1(2) ? O1 O2 O3 1_556 . 6_656 64.82(16) ? O1 O2 O1 2_765 . 2_766 118.23(11) ? O1 O2 O3 2_765 . 3_656 115.6(3) ? O1 O2 O3 2_765 . 4_666 62.40(16) ? O1 O2 O3 2_765 . 5_556 62.40(16) ? O1 O2 O3 2_765 . 6_656 115.6(3) ? O1 O2 O3 2_766 . 3_656 117.1(2) ? O1 O2 O3 2_766 . 4_666 64.82(16) ? O1 O2 O3 2_766 . 5_556 64.82(16) ? O1 O2 O3 2_766 . 6_656 117.1(2) ? O3 O2 O3 3_656 . 4_666 178.0(3) ? O3 O2 O3 3_656 . 5_556 119.9(3) ? O3 O2 O3 3_656 . 6_656 60.0(3) ? O3 O2 O3 4_666 . 5_556 60.0(3) ? O3 O2 O3 4_666 . 6_656 119.9(3) ? O3 O2 O3 5_556 . 6_656 178.0(3) ? Nd1 O3 Nd1 1_455 . 4_546 102.97(16) ? Nd1 O3 Ca1 1_455 . 1_455 0.0(5) ? Nd1 O3 Ca1 1_455 . 4_546 102.97(16) ? Nd1 O3 Ga1 1_455 . . 131.8(3) ? Nd1 O3 Ga2 1_455 . 1_455 74.42(19) ? Nd1 O3 Ga2 1_455 . 4_545 97.1(3) ? Nd1 O3 O1 1_455 . 1_455 51.25(15) ? Nd1 O3 O1 1_455 . 4_545 115.1(3) ? Nd1 O3 O1 1_455 . 4_546 52.46(13) ? Nd1 O3 O2 1_455 . 3_466 103.0(2) ? Nd1 O3 O3 1_455 . 2_555 112.4(2) ? Nd1 O3 O3 1_455 . 3_555 106.4(3) ? Nd1 O3 O3 1_455 . 4_555 164.7(3) ? Nd1 O3 O3 1_455 . 8_455 56.2(2) ? Nd1 O3 Ca1 4_546 . 1_455 102.97(16) ? Nd1 O3 Ca1 4_546 . 4_546 0.0(5) ? Nd1 O3 Ga1 4_546 . . 113.4(4) ? Nd1 O3 Ga2 4_546 . 1_455 163.94(19) ? Nd1 O3 Ga2 4_546 . 4_545 90.7(2) ? Nd1 O3 O1 4_546 . 1_455 136.58(19) ? Nd1 O3 O1 4_546 . 4_545 107.7(2) ? Nd1 O3 O1 4_546 . 4_546 51.64(12) ? Nd1 O3 O2 4_546 . 3_466 50.11(16) ? Nd1 O3 O3 4_546 . 2_555 95.4(3) ? Nd1 O3 O3 4_546 . 3_555 147.6(3) ? Nd1 O3 O3 4_546 . 4_555 91.6(3) ? Nd1 O3 O3 4_546 . 8_455 97.9(2) ? Ca1 O3 Ca1 1_455 . 4_546 102.97(16) ? Ca1 O3 Ga1 1_455 . . 131.8(3) ? Ca1 O3 Ga2 1_455 . 1_455 74.42(19) ? Ca1 O3 Ga2 1_455 . 4_545 97.1(3) ? Ca1 O3 O1 1_455 . 1_455 51.25(15) ? Ca1 O3 O1 1_455 . 4_545 115.1(3) ? Ca1 O3 O1 1_455 . 4_546 52.46(13) ? Ca1 O3 O2 1_455 . 3_466 103.0(2) ? Ca1 O3 O3 1_455 . 2_555 112.4(2) ? Ca1 O3 O3 1_455 . 3_555 106.4(3) ? Ca1 O3 O3 1_455 . 4_555 164.7(3) ? Ca1 O3 O3 1_455 . 8_455 56.2(2) ? Ca1 O3 Ga1 4_546 . . 113.4(4) ? Ca1 O3 Ga2 4_546 . 1_455 163.94(19) ? Ca1 O3 Ga2 4_546 . 4_545 90.7(2) ? Ca1 O3 O1 4_546 . 1_455 136.58(19) ? Ca1 O3 O1 4_546 . 4_545 107.7(2) ? Ca1 O3 O1 4_546 . 4_546 51.64(12) ? Ca1 O3 O2 4_546 . 3_466 50.11(16) ? Ca1 O3 O3 4_546 . 2_555 95.4(3) ? Ca1 O3 O3 4_546 . 3_555 147.6(3) ? Ca1 O3 O3 4_546 . 4_555 91.6(3) ? Ca1 O3 O3 4_546 . 8_455 97.9(2) ? Ga1 O3 Ga2 . . 1_455 61.77(18) ? Ga1 O3 Ga2 . . 4_545 112.4(3) ? Ga1 O3 O1 . . 1_455 80.5(2) ? Ga1 O3 O1 . . 4_545 83.41(18) ? Ga1 O3 O1 . . 4_546 156.8(3) ? Ga1 O3 O2 . . 3_466 124.4(3) ? Ga1 O3 O3 . . 2_555 36.66(15) ? Ga1 O3 O3 . . 3_555 34.56(16) ? Ga1 O3 O3 . . 4_555 34.6(2) ? Ga1 O3 O3 . . 8_455 140.5(3) ? Ga2 O3 Ga2 1_455 . 4_545 105.4(3) ? Ga2 O3 O1 1_455 . 1_455 30.85(11) ? Ga2 O3 O1 1_455 . 4_545 87.43(17) ? Ga2 O3 O1 1_455 . 4_546 126.7(3) ? Ga2 O3 O2 1_455 . 3_466 145.9(3) ? Ga2 O3 O3 1_455 . 2_555 71.69(19) ? Ga2 O3 O3 1_455 . 3_555 32.10(12) ? Ga2 O3 O3 1_455 . 4_555 90.26(18) ? Ga2 O3 O3 1_455 . 8_455 93.7(3) ? Ga2 O3 O1 4_545 . 1_455 123.1(4) ? Ga2 O3 O1 4_545 . 4_545 29.47(12) ? Ga2 O3 O1 4_545 . 4_546 87.2(2) ? Ga2 O3 O2 4_545 . 3_466 40.57(17) ? Ga2 O3 O3 4_545 . 2_555 147.5(3) ? Ga2 O3 O3 4_545 . 3_555 98.9(2) ? Ga2 O3 O3 4_545 . 4_555 87.1(3) ? Ga2 O3 O3 4_545 . 8_455 41.0(2) ? O1 O3 O1 1_455 . 4_545 114.9(2) ? O1 O3 O1 1_455 . 4_546 99.4(2) ? O1 O3 O2 1_455 . 3_466 152.2(3) ? O1 O3 O3 1_455 . 2_555 71.2(2) ? O1 O3 O3 1_455 . 3_555 60.21(18) ? O1 O3 O3 1_455 . 4_555 114.3(2) ? O1 O3 O3 1_455 . 8_455 93.2(3) ? O1 O3 O1 4_545 . 4_546 116.7(2) ? O1 O3 O2 4_545 . 3_466 62.4(2) ? O1 O3 O3 4_545 . 2_555 119.7(2) ? O1 O3 O3 4_545 . 3_555 71.61(19) ? O1 O3 O3 4_545 . 4_555 63.51(18) ? O1 O3 O3 4_545 . 8_455 63.88(18) ? O1 O3 O2 4_546 . 3_466 63.0(2) ? O1 O3 O3 4_546 . 2_555 121.2(2) ? O1 O3 O3 4_546 . 3_555 158.8(3) ? O1 O3 O3 4_546 . 4_555 142.7(3) ? O1 O3 O3 4_546 . 8_455 62.62(18) ? O2 O3 O3 3_466 . 2_555 135.8(4) ? O2 O3 O3 3_466 . 3_555 132.5(3) ? O2 O3 O3 3_466 . 4_555 89.8(3) ? O2 O3 O3 3_466 . 8_455 59.99(19) ? O3 O3 O3 2_555 . 3_555 60.9(2) ? O3 O3 O3 2_555 . 4_555 60.9(2) ? O3 O3 O3 2_555 . 8_455 164.2(4) ? O3 O3 O3 3_555 . 4_555 58.30(19) ? O3 O3 O3 3_555 . 8_455 109.6(3) ? O3 O3 O3 4_555 . 8_455 127.0(2) ? #======================================================================= data_mod #======================================================================= _chemical_formula_iupac 'Ca Nd Ga3 O7' _chemical_formula_sum 'Ca1.023 Ga3 Nd0.977 O7' _chemical_formula_weight 503.1 #======================================================================= # 5. CRYSTAL DATA _cell_length_a 7.8868(4) _cell_length_b 7.8868(4) _cell_length_c 5.2243(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 324.96(5) _cell_formula_units_Z 2 _space_group_crystal_system tetragonal _space_group_ssg_name 'P-42_1m(\a,\a,0)00s(-\a,\a,0)000' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4,x5 2 -x1,-x2,x3,-x4,-x5 3 x2,-x1,-x3,x5,-x4 4 -x2,x1,-x3,-x5,x4 5 -x1+1/2,x2+1/2,-x3,x5+1/2,x4+1/2 6 x1+1/2,-x2+1/2,-x3,-x5+1/2,-x4+1/2 7 -x2+1/2,-x1+1/2,x3,-x4+1/2,x5+1/2 8 x2+1/2,x1+1/2,x3,x4+1/2,-x5+1/2 _cell_modulation_dimension 2 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.231920 0.231920 0.000000 2 -0.231920 0.231920 0.000000 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Nd -0.1943 3.0179 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ga 0.2307 1.6083 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' #======================================================================= # 6. EXPERIMENTAL DATA _exptl_crystal_type_of_structure mod _exptl_special_details ? _diffrn_ambient_temperature 293 _diffrn_source_power ? _diffrn_source_voltage ? _diffrn_source_current ? _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Bruker CCD' _diffrn_detector ? _diffrn_detector_area_resol_mean ? _diffrn_measurement_method \w/2\q _diffrn_measurement_specimen_support ? _diffrn_reflns_number 17097 _diffrn_reflns_theta_min 2.07 _diffrn_reflns_theta_max 33.68 _diffrn_reflns_theta_full 33 _diffrn_measured_fraction_theta_max 0.94 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0395 _diffrn_reflns_av_unetI/netI 0.042 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_limit_index_m_2_min -1 _diffrn_reflns_limit_index_m_2_max 1 _diffrn_reflns_reduction_process ? #======================================================================= # 7. REFINEMENT DATA _reflns_number_total 5249 _reflns_number_gt 2219 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0364 _refine_ls_wR_factor_gt 0.0504 _refine_ls_R_factor_all 0.0364 _refine_ls_wR_factor_ref 0.0504 _refine_ls_goodness_of_fit_ref 2.14 _refine_ls_goodness_of_fit_gt 2.14 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 2219 _refine_ls_number_parameters 322 _refine_ls_number_restraints 0 _refine_ls_number_constraints 56 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.0098 _refine_ls_shift/su_mean 0.0017 _refine_diff_density_max 1.40 _refine_diff_density_min -1.09 _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 4500(200) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? #======================================================================= # 8. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group Nd1 Nd 0.15954(7) 0.65954(7) 0.4931(2) Uani 0.0186(4) 4 0.4886 d . . . Ca1 Ca 0.15954(7) 0.65954(7) 0.4931(2) Uani 0.0186(4) 4 0.5114 d . . . Ga2 Ga 0.35633(9) 0.85633(9) 1.0350(3) Uani 0.0132(5) 4 1 d . . . Ga1 Ga 0 1 0 Uani 0.0165(6) 2 1 d . . . O1 O 0.3585(9) 0.8585(9) 0.692(2) Uani 0.032(3) 4 1 d . . . O3 O -0.1615(8) 1.0928(12) 0.2051(14) Uani 0.036(3) 8 1 d . . . O2 O 0.5 1 0.196(3) Uani 0.081(9) 2 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Nd1 Nd 0.0219(6) 0.0219(6) 0.0121(7) -0.0066(5) -0.0002(3) -0.0002(3) Ca1 Ca 0.0219(6) 0.0219(6) 0.0121(7) -0.0066(5) -0.0002(3) -0.0002(3) Ga2 Ga 0.0140(7) 0.0140(7) 0.0116(13) 0.0014(6) 0.0011(5) 0.0011(5) Ga1 Ga 0.0164(9) 0.0164(9) 0.0167(12) 0 0 0 O1 O 0.030(5) 0.030(5) 0.034(7) -0.013(5) 0.001(4) 0.001(4) O3 O 0.028(5) 0.058(8) 0.021(4) 0.021(5) -0.006(4) -0.003(4) O2 O 0.116(19) 0.116(19) 0.011(8) 0.041(16) 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff _jana_atom_site_Fourier_wave_vector_q2_coeff 1 1 0 2 0 1 3 1 1 4 -1 1 5 2 0 6 0 2 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Nd1o1 Nd1 1 Nd1o2 Nd1 2 Nd1o3 Nd1 3 Nd1o4 Nd1 4 Ca1o1 Ca1 1 Ca1o2 Ca1 2 Ca1o3 Ca1 3 Ca1o4 Ca1 4 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Nd1o1 0 0 Nd1o2 0 0.092(2) Nd1o3 0.014(15) 0.011(11) Nd1o4 0.014(15) -0.011(11) Ca1o1 0 0 Ca1o2 0 -0.092(2) Ca1o3 -0.014(15) -0.011(11) Ca1o4 -0.014(15) 0.011(11) loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Nd1x1 Nd1 x 1 Nd1y1 Nd1 y 1 Nd1z1 Nd1 z 1 Nd1x2 Nd1 x 2 Nd1y2 Nd1 y 2 Nd1z2 Nd1 z 2 Nd1x3 Nd1 x 3 Nd1y3 Nd1 y 3 Nd1z3 Nd1 z 3 Nd1x4 Nd1 x 4 Nd1y4 Nd1 y 4 Nd1z4 Nd1 z 4 Ca1x1 Ca1 x 1 Ca1y1 Ca1 y 1 Ca1z1 Ca1 z 1 Ca1x2 Ca1 x 2 Ca1y2 Ca1 y 2 Ca1z2 Ca1 z 2 Ca1x3 Ca1 x 3 Ca1y3 Ca1 y 3 Ca1z3 Ca1 z 3 Ca1x4 Ca1 x 4 Ca1y4 Ca1 y 4 Ca1z4 Ca1 z 4 Ga2x1 Ga2 x 1 Ga2y1 Ga2 y 1 Ga2z1 Ga2 z 1 Ga2x2 Ga2 x 2 Ga2y2 Ga2 y 2 Ga2z2 Ga2 z 2 Ga2x3 Ga2 x 3 Ga2y3 Ga2 y 3 Ga2z3 Ga2 z 3 Ga2x4 Ga2 x 4 Ga2y4 Ga2 y 4 Ga2z4 Ga2 z 4 Ga1x1 Ga1 x 1 Ga1y1 Ga1 y 1 Ga1z1 Ga1 z 1 Ga1x2 Ga1 x 2 Ga1y2 Ga1 y 2 Ga1z2 Ga1 z 2 Ga1x3 Ga1 x 3 Ga1y3 Ga1 y 3 Ga1z3 Ga1 z 3 Ga1x4 Ga1 x 4 Ga1y4 Ga1 y 4 Ga1z4 Ga1 z 4 O1x1 O1 x 1 O1y1 O1 y 1 O1z1 O1 z 1 O1x2 O1 x 2 O1y2 O1 y 2 O1z2 O1 z 2 O1x3 O1 x 3 O1y3 O1 y 3 O1z3 O1 z 3 O1x4 O1 x 4 O1y4 O1 y 4 O1z4 O1 z 4 O3x1 O3 x 1 O3y1 O3 y 1 O3z1 O3 z 1 O3x2 O3 x 2 O3y2 O3 y 2 O3z2 O3 z 2 O3x3 O3 x 3 O3y3 O3 y 3 O3z3 O3 z 3 O3x4 O3 x 4 O3y4 O3 y 4 O3z4 O3 z 4 O2x1 O2 x 1 O2y1 O2 y 1 O2z1 O2 z 1 O2x2 O2 x 2 O2y2 O2 y 2 O2z2 O2 z 2 O2x3 O2 x 3 O2y3 O2 y 3 O2z3 O2 z 3 O2x4 O2 x 4 O2y4 O2 y 4 O2z4 O2 z 4 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Nd1x1 0.00503(11) 0.00356(11) Nd1y1 -0.00503(11) -0.00356(11) Nd1z1 0 0 Nd1x2 0.00408(12) 0.00045(7) Nd1y2 -0.00408(12) 0.00045(7) Nd1z2 0 0.0129(3) Nd1x3 -0.0026(5) -0.0032(5) Nd1y3 0.0030(4) 0.0048(5) Nd1z3 -0.0004(11) 0.0014(8) Nd1x4 0.0030(4) -0.0048(5) Nd1y4 -0.0026(5) 0.0032(5) Nd1z4 -0.0004(11) -0.0014(8) Ca1x1 0.00503(11) 0.00356(11) Ca1y1 -0.00503(11) -0.00356(11) Ca1z1 0 0 Ca1x2 0.00408(12) 0.00045(7) Ca1y2 -0.00408(12) 0.00045(7) Ca1z2 0 0.0129(3) Ca1x3 -0.0026(5) -0.0032(5) Ca1y3 0.0030(4) 0.0048(5) Ca1z3 -0.0004(11) 0.0014(8) Ca1x4 0.0030(4) -0.0048(5) Ca1y4 -0.0026(5) 0.0032(5) Ca1z4 -0.0004(11) -0.0014(8) Ga2x1 -0.00183(11) -0.00021(10) Ga2y1 0.00183(11) 0.00021(10) Ga2z1 0 0 Ga2x2 0.00171(9) 0.00506(10) Ga2y2 -0.00171(9) 0.00506(10) Ga2z2 0 0.0031(3) Ga2x3 -0.0002(9) -0.0019(13) Ga2y3 -0.0015(6) 0.0001(7) Ga2z3 -0.008(2) -0.0031(15) Ga2x4 -0.0015(6) -0.0001(7) Ga2y4 -0.0002(9) 0.0019(13) Ga2z4 -0.008(2) 0.0031(15) Ga1x1 0 -0.00195(12) Ga1y1 0 -0.00628(13) Ga1z1 0.0012(3) 0 Ga1x2 0 0.00628(13) Ga1y2 0 -0.00195(12) Ga1z2 -0.0012(3) 0 Ga1x3 0 -0.0022(14) Ga1y3 0 0.0011(9) Ga1z3 0.0009(13) 0 Ga1x4 0 -0.0011(9) Ga1y4 0 -0.0022(14) Ga1z4 -0.0009(13) 0 O1x1 0.0049(8) 0.0016(7) O1y1 -0.0049(8) -0.0016(7) O1z1 0 0 O1x2 0.0081(8) 0.0025(5) O1y2 -0.0081(8) 0.0025(5) O1z2 0 0.0039(9) O1x3 0.007(4) 0.007(5) O1y3 -0.006(4) 0.003(5) O1z3 -0.005(7) 0.000(4) O1x4 -0.006(4) -0.003(5) O1y4 0.007(4) -0.007(5) O1z4 -0.005(7) 0.000(4) O3x1 0.0060(6) -0.0034(6) O3y1 0.0106(8) -0.0155(8) O3z1 -0.0007(8) 0.0068(8) O3x2 0.0047(6) 0.0053(6) O3y2 0.0093(8) 0.0004(8) O3z2 -0.0067(8) -0.0060(7) O3x3 -0.002(3) 0.007(4) O3y3 -0.001(4) -0.017(3) O3z3 0.007(5) 0.015(5) O3x4 -0.004(3) 0.008(3) O3y4 -0.004(4) 0.030(3) O3z4 0.005(5) -0.019(4) O2x1 0 -0.0176(13) O2y1 0 0.0176(13) O2z1 0 0 O2x2 0 0.0093(12) O2y2 0 0.0093(12) O2z2 0 0 O2x3 0 -0.004(6) O2y3 0 0.003(6) O2z3 -0.003(5) 0 O2x4 0 -0.003(6) O2y4 0 0.004(6) O2z4 -0.003(5) 0 loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id Nd1U111 Nd1 U11 1 Nd1U221 Nd1 U22 1 Nd1U331 Nd1 U33 1 Nd1U121 Nd1 U12 1 Nd1U131 Nd1 U13 1 Nd1U231 Nd1 U23 1 Nd1U112 Nd1 U11 2 Nd1U222 Nd1 U22 2 Nd1U332 Nd1 U33 2 Nd1U122 Nd1 U12 2 Nd1U132 Nd1 U13 2 Nd1U232 Nd1 U23 2 Nd1U113 Nd1 U11 3 Nd1U223 Nd1 U22 3 Nd1U333 Nd1 U33 3 Nd1U123 Nd1 U12 3 Nd1U133 Nd1 U13 3 Nd1U233 Nd1 U23 3 Nd1U114 Nd1 U11 4 Nd1U224 Nd1 U22 4 Nd1U334 Nd1 U33 4 Nd1U124 Nd1 U12 4 Nd1U134 Nd1 U13 4 Nd1U234 Nd1 U23 4 Nd1U115 Nd1 U11 5 Nd1U225 Nd1 U22 5 Nd1U335 Nd1 U33 5 Nd1U125 Nd1 U12 5 Nd1U135 Nd1 U13 5 Nd1U235 Nd1 U23 5 Nd1U116 Nd1 U11 6 Nd1U226 Nd1 U22 6 Nd1U336 Nd1 U33 6 Nd1U126 Nd1 U12 6 Nd1U136 Nd1 U13 6 Nd1U236 Nd1 U23 6 Ca1U111 Ca1 U11 1 Ca1U221 Ca1 U22 1 Ca1U331 Ca1 U33 1 Ca1U121 Ca1 U12 1 Ca1U131 Ca1 U13 1 Ca1U231 Ca1 U23 1 Ca1U112 Ca1 U11 2 Ca1U222 Ca1 U22 2 Ca1U332 Ca1 U33 2 Ca1U122 Ca1 U12 2 Ca1U132 Ca1 U13 2 Ca1U232 Ca1 U23 2 Ca1U113 Ca1 U11 3 Ca1U223 Ca1 U22 3 Ca1U333 Ca1 U33 3 Ca1U123 Ca1 U12 3 Ca1U133 Ca1 U13 3 Ca1U233 Ca1 U23 3 Ca1U114 Ca1 U11 4 Ca1U224 Ca1 U22 4 Ca1U334 Ca1 U33 4 Ca1U124 Ca1 U12 4 Ca1U134 Ca1 U13 4 Ca1U234 Ca1 U23 4 Ca1U115 Ca1 U11 5 Ca1U225 Ca1 U22 5 Ca1U335 Ca1 U33 5 Ca1U125 Ca1 U12 5 Ca1U135 Ca1 U13 5 Ca1U235 Ca1 U23 5 Ca1U116 Ca1 U11 6 Ca1U226 Ca1 U22 6 Ca1U336 Ca1 U33 6 Ca1U126 Ca1 U12 6 Ca1U136 Ca1 U13 6 Ca1U236 Ca1 U23 6 Ga2U111 Ga2 U11 1 Ga2U221 Ga2 U22 1 Ga2U331 Ga2 U33 1 Ga2U121 Ga2 U12 1 Ga2U131 Ga2 U13 1 Ga2U231 Ga2 U23 1 Ga2U112 Ga2 U11 2 Ga2U222 Ga2 U22 2 Ga2U332 Ga2 U33 2 Ga2U122 Ga2 U12 2 Ga2U132 Ga2 U13 2 Ga2U232 Ga2 U23 2 Ga2U113 Ga2 U11 3 Ga2U223 Ga2 U22 3 Ga2U333 Ga2 U33 3 Ga2U123 Ga2 U12 3 Ga2U133 Ga2 U13 3 Ga2U233 Ga2 U23 3 Ga2U114 Ga2 U11 4 Ga2U224 Ga2 U22 4 Ga2U334 Ga2 U33 4 Ga2U124 Ga2 U12 4 Ga2U134 Ga2 U13 4 Ga2U234 Ga2 U23 4 Ga2U115 Ga2 U11 5 Ga2U225 Ga2 U22 5 Ga2U335 Ga2 U33 5 Ga2U125 Ga2 U12 5 Ga2U135 Ga2 U13 5 Ga2U235 Ga2 U23 5 Ga2U116 Ga2 U11 6 Ga2U226 Ga2 U22 6 Ga2U336 Ga2 U33 6 Ga2U126 Ga2 U12 6 Ga2U136 Ga2 U13 6 Ga2U236 Ga2 U23 6 Ga1U111 Ga1 U11 1 Ga1U221 Ga1 U22 1 Ga1U331 Ga1 U33 1 Ga1U121 Ga1 U12 1 Ga1U131 Ga1 U13 1 Ga1U231 Ga1 U23 1 Ga1U112 Ga1 U11 2 Ga1U222 Ga1 U22 2 Ga1U332 Ga1 U33 2 Ga1U122 Ga1 U12 2 Ga1U132 Ga1 U13 2 Ga1U232 Ga1 U23 2 Ga1U113 Ga1 U11 3 Ga1U223 Ga1 U22 3 Ga1U333 Ga1 U33 3 Ga1U123 Ga1 U12 3 Ga1U133 Ga1 U13 3 Ga1U233 Ga1 U23 3 Ga1U114 Ga1 U11 4 Ga1U224 Ga1 U22 4 Ga1U334 Ga1 U33 4 Ga1U124 Ga1 U12 4 Ga1U134 Ga1 U13 4 Ga1U234 Ga1 U23 4 Ga1U115 Ga1 U11 5 Ga1U225 Ga1 U22 5 Ga1U335 Ga1 U33 5 Ga1U125 Ga1 U12 5 Ga1U135 Ga1 U13 5 Ga1U235 Ga1 U23 5 Ga1U116 Ga1 U11 6 Ga1U226 Ga1 U22 6 Ga1U336 Ga1 U33 6 Ga1U126 Ga1 U12 6 Ga1U136 Ga1 U13 6 Ga1U236 Ga1 U23 6 O1U111 O1 U11 1 O1U221 O1 U22 1 O1U331 O1 U33 1 O1U121 O1 U12 1 O1U131 O1 U13 1 O1U231 O1 U23 1 O1U112 O1 U11 2 O1U222 O1 U22 2 O1U332 O1 U33 2 O1U122 O1 U12 2 O1U132 O1 U13 2 O1U232 O1 U23 2 O1U113 O1 U11 3 O1U223 O1 U22 3 O1U333 O1 U33 3 O1U123 O1 U12 3 O1U133 O1 U13 3 O1U233 O1 U23 3 O1U114 O1 U11 4 O1U224 O1 U22 4 O1U334 O1 U33 4 O1U124 O1 U12 4 O1U134 O1 U13 4 O1U234 O1 U23 4 O1U115 O1 U11 5 O1U225 O1 U22 5 O1U335 O1 U33 5 O1U125 O1 U12 5 O1U135 O1 U13 5 O1U235 O1 U23 5 O1U116 O1 U11 6 O1U226 O1 U22 6 O1U336 O1 U33 6 O1U126 O1 U12 6 O1U136 O1 U13 6 O1U236 O1 U23 6 O3U111 O3 U11 1 O3U221 O3 U22 1 O3U331 O3 U33 1 O3U121 O3 U12 1 O3U131 O3 U13 1 O3U231 O3 U23 1 O3U112 O3 U11 2 O3U222 O3 U22 2 O3U332 O3 U33 2 O3U122 O3 U12 2 O3U132 O3 U13 2 O3U232 O3 U23 2 O3U113 O3 U11 3 O3U223 O3 U22 3 O3U333 O3 U33 3 O3U123 O3 U12 3 O3U133 O3 U13 3 O3U233 O3 U23 3 O3U114 O3 U11 4 O3U224 O3 U22 4 O3U334 O3 U33 4 O3U124 O3 U12 4 O3U134 O3 U13 4 O3U234 O3 U23 4 O3U115 O3 U11 5 O3U225 O3 U22 5 O3U335 O3 U33 5 O3U125 O3 U12 5 O3U135 O3 U13 5 O3U235 O3 U23 5 O3U116 O3 U11 6 O3U226 O3 U22 6 O3U336 O3 U33 6 O3U126 O3 U12 6 O3U136 O3 U13 6 O3U236 O3 U23 6 O2U111 O2 U11 1 O2U221 O2 U22 1 O2U331 O2 U33 1 O2U121 O2 U12 1 O2U131 O2 U13 1 O2U231 O2 U23 1 O2U112 O2 U11 2 O2U222 O2 U22 2 O2U332 O2 U33 2 O2U122 O2 U12 2 O2U132 O2 U13 2 O2U232 O2 U23 2 O2U113 O2 U11 3 O2U223 O2 U22 3 O2U333 O2 U33 3 O2U123 O2 U12 3 O2U133 O2 U13 3 O2U233 O2 U23 3 O2U114 O2 U11 4 O2U224 O2 U22 4 O2U334 O2 U33 4 O2U124 O2 U12 4 O2U134 O2 U13 4 O2U234 O2 U23 4 O2U115 O2 U11 5 O2U225 O2 U22 5 O2U335 O2 U33 5 O2U125 O2 U12 5 O2U135 O2 U13 5 O2U235 O2 U23 5 O2U116 O2 U11 6 O2U226 O2 U22 6 O2U336 O2 U33 6 O2U126 O2 U12 6 O2U136 O2 U13 6 O2U236 O2 U23 6 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Nd1U111 0.0087(4) -0.0014(5) Nd1U221 -0.0087(4) 0.0014(5) Nd1U331 0 0 Nd1U121 0 0 Nd1U131 -0.0032(5) -0.0065(5) Nd1U231 0.0032(5) 0.0065(5) Nd1U112 -0.0001(6) -0.0181(7) Nd1U222 0.0001(6) -0.0181(7) Nd1U332 0 -0.0056(10) Nd1U122 0 0.0057(6) Nd1U132 0.0033(5) 0.0016(3) Nd1U232 -0.0033(5) 0.0016(3) Nd1U113 -0.0047(13) -0.0128(15) Nd1U223 0.0038(15) 0.0114(12) Nd1U333 -0.0018(19) -0.0072(15) Nd1U123 -0.0009(10) 0.0009(13) Nd1U133 -0.0001(12) -0.0022(12) Nd1U233 0.0059(12) -0.0028(11) Nd1U114 0.0038(15) -0.0114(12) Nd1U224 -0.0047(13) 0.0128(15) Nd1U334 -0.0018(19) 0.0072(15) Nd1U124 -0.0009(10) -0.0009(13) Nd1U134 0.0059(12) 0.0028(11) Nd1U234 -0.0001(12) 0.0022(12) Nd1U115 -0.0062(16) -0.0016(19) Nd1U225 -0.0062(16) -0.0016(19) Nd1U335 -0.004(3) 0.003(3) Nd1U125 0.0077(17) 0.005(2) Nd1U135 -0.0057(14) 0.001(2) Nd1U235 -0.0057(14) 0.001(2) Nd1U116 -0.0130(16) 0.001(2) Nd1U226 -0.0130(16) -0.001(2) Nd1U336 -0.0143(16) 0 Nd1U126 -0.0019(17) 0 Nd1U136 0.0012(13) -0.0037(17) Nd1U236 0.0012(13) 0.0037(17) Ca1U111 0.0087(4) -0.0014(5) Ca1U221 -0.0087(4) 0.0014(5) Ca1U331 0 0 Ca1U121 0 0 Ca1U131 -0.0032(5) -0.0065(5) Ca1U231 0.0032(5) 0.0065(5) Ca1U112 -0.0001(6) -0.0181(7) Ca1U222 0.0001(6) -0.0181(7) Ca1U332 0 -0.0056(10) Ca1U122 0 0.0057(6) Ca1U132 0.0033(5) 0.0016(3) Ca1U232 -0.0033(5) 0.0016(3) Ca1U113 -0.0047(13) -0.0128(15) Ca1U223 0.0038(15) 0.0114(12) Ca1U333 -0.0018(19) -0.0072(15) Ca1U123 -0.0009(10) 0.0009(13) Ca1U133 -0.0001(12) -0.0022(12) Ca1U233 0.0059(12) -0.0028(11) Ca1U114 0.0038(15) -0.0114(12) Ca1U224 -0.0047(13) 0.0128(15) Ca1U334 -0.0018(19) 0.0072(15) Ca1U124 -0.0009(10) -0.0009(13) Ca1U134 0.0059(12) 0.0028(11) Ca1U234 -0.0001(12) 0.0022(12) Ca1U115 -0.0062(16) -0.0016(19) Ca1U225 -0.0062(16) -0.0016(19) Ca1U335 -0.004(3) 0.003(3) Ca1U125 0.0077(17) 0.005(2) Ca1U135 -0.0057(14) 0.001(2) Ca1U235 -0.0057(14) 0.001(2) Ca1U116 -0.0130(16) 0.001(2) Ca1U226 -0.0130(16) -0.001(2) Ca1U336 -0.0143(16) 0 Ca1U126 -0.0019(17) 0 Ca1U136 0.0012(13) -0.0037(17) Ca1U236 0.0012(13) 0.0037(17) Ga2U111 0.0015(7) 0.0001(5) Ga2U221 -0.0015(7) -0.0001(5) Ga2U331 0 0 Ga2U121 0 0 Ga2U131 0.0021(3) 0.0003(3) Ga2U231 -0.0021(3) -0.0003(3) Ga2U112 0.0006(3) -0.0002(3) Ga2U222 -0.0006(3) -0.0002(3) Ga2U332 0 0.0034(3) Ga2U122 0 0.0000(3) Ga2U132 0.0015(4) 0.0029(3) Ga2U232 -0.0015(4) 0.0029(3) Ga2U113 0.002(2) -0.002(2) Ga2U223 0.0058(19) -0.002(2) Ga2U333 0.004(3) -0.004(4) Ga2U123 0.000(2) 0.000(2) Ga2U133 0.004(2) 0.003(3) Ga2U233 0.005(2) 0.004(3) Ga2U114 0.0058(19) 0.002(2) Ga2U224 0.002(2) 0.002(2) Ga2U334 0.004(3) 0.004(4) Ga2U124 0.000(2) 0.000(2) Ga2U134 0.005(2) -0.004(3) Ga2U234 0.004(2) -0.003(3) Ga2U115 0.008(4) 0.007(4) Ga2U225 0.008(4) 0.007(4) Ga2U335 0.011(6) 0.015(7) Ga2U125 -0.004(4) 0.000(5) Ga2U135 -0.005(3) 0.003(4) Ga2U235 -0.005(3) 0.003(4) Ga2U116 0.010(3) -0.010(2) Ga2U226 0.010(3) 0.010(2) Ga2U336 0.012(5) 0 Ga2U126 0.008(3) 0 Ga2U136 0.001(2) -0.005(2) Ga2U236 0.001(2) 0.005(2) Ga1U111 0.0027(8) 0 Ga1U221 -0.0013(5) 0 Ga1U331 0.0010(6) 0 Ga1U121 0.0005(5) 0 Ga1U131 0 0.0015(6) Ga1U231 0 0.0035(5) Ga1U112 -0.0013(5) 0 Ga1U222 0.0027(8) 0 Ga1U332 0.0010(6) 0 Ga1U122 -0.0005(5) 0 Ga1U132 0 0.0035(5) Ga1U232 0 -0.0015(6) Ga1U113 -0.018(3) 0 Ga1U223 -0.001(3) 0 Ga1U333 0.006(8) 0 Ga1U123 -0.0037(16) 0 Ga1U133 0 0.003(2) Ga1U233 0 -0.008(3) Ga1U114 -0.001(3) 0 Ga1U224 -0.018(3) 0 Ga1U334 0.006(8) 0 Ga1U124 0.0037(16) 0 Ga1U134 0 -0.008(3) Ga1U234 0 -0.003(2) Ga1U115 0.002(5) 0 Ga1U225 0.012(3) 0 Ga1U335 0.018(3) 0 Ga1U125 0.0110(19) 0 Ga1U135 0 -0.011(5) Ga1U235 0 0.014(4) Ga1U116 0.012(3) 0 Ga1U226 0.002(5) 0 Ga1U336 0.018(3) 0 Ga1U126 -0.0110(19) 0 Ga1U136 0 0.014(4) Ga1U236 0 0.011(5) O1U111 -0.011(4) -0.004(5) O1U221 0.011(4) 0.004(5) O1U331 0 0 O1U121 0 0 O1U131 0.003(4) -0.010(4) O1U231 -0.003(4) 0.010(4) O1U112 -0.006(4) -0.007(4) O1U222 0.006(4) -0.007(4) O1U332 0 0.000(2) O1U122 0 0.005(4) O1U132 0.018(4) 0.0012(14) O1U232 -0.018(4) 0.0012(14) O1U113 -0.013(11) -0.009(13) O1U223 0.018(12) -0.025(12) O1U333 0.013(17) -0.029(16) O1U123 -0.001(9) 0.007(9) O1U133 -0.019(8) -0.011(11) O1U233 -0.009(9) 0.008(11) O1U114 0.018(12) 0.025(12) O1U224 -0.013(11) 0.009(13) O1U334 0.013(17) 0.029(16) O1U124 -0.001(9) -0.007(9) O1U134 -0.009(9) -0.008(11) O1U234 -0.019(8) 0.011(11) O1U115 -0.008(15) 0.003(18) O1U225 -0.008(15) 0.003(18) O1U335 0.03(3) -0.03(3) O1U125 0.001(19) 0.00(2) O1U135 -0.005(12) -0.004(13) O1U235 -0.005(12) -0.004(13) O1U116 -0.002(15) -0.007(14) O1U226 -0.002(15) 0.007(14) O1U336 0.028(19) 0 O1U126 0.002(17) 0 O1U136 -0.004(11) -0.005(10) O1U236 -0.004(11) 0.005(10) O3U111 -0.005(3) -0.008(3) O3U221 0.026(6) 0.027(6) O3U331 0.010(3) 0.000(3) O3U121 0.001(3) -0.003(3) O3U131 -0.007(2) 0.004(2) O3U231 -0.022(3) -0.005(4) O3U112 0.006(3) -0.015(3) O3U222 -0.036(7) 0.014(8) O3U332 -0.005(3) -0.003(2) O3U122 0.001(4) -0.025(4) O3U132 0.000(2) 0.007(2) O3U232 0.026(4) -0.005(4) O3U113 -0.012(9) 0.010(9) O3U223 -0.037(11) 0.009(12) O3U333 -0.008(8) -0.006(7) O3U123 -0.017(8) 0.002(8) O3U133 0.017(6) -0.007(6) O3U233 0.011(7) -0.007(6) O3U114 0.034(8) 0.008(7) O3U224 -0.008(11) 0.053(9) O3U334 -0.020(7) -0.006(6) O3U124 -0.004(7) 0.009(6) O3U134 -0.011(7) 0.008(6) O3U234 -0.009(8) -0.017(5) O3U115 -0.001(9) 0.029(11) O3U225 0.006(10) 0.019(10) O3U335 -0.003(7) -0.008(8) O3U125 -0.003(6) 0.019(8) O3U135 -0.008(6) 0.018(7) O3U235 0.017(6) 0.011(7) O3U116 -0.010(11) 0.003(11) O3U226 -0.017(12) -0.002(12) O3U336 0.017(8) -0.005(10) O3U126 -0.012(9) -0.012(9) O3U136 -0.006(8) -0.020(7) O3U236 0.019(7) 0.011(9) O2U111 0.065(15) 0 O2U221 -0.065(15) 0 O2U331 0 0 O2U121 0 0 O2U131 0 0.012(4) O2U231 0 -0.012(4) O2U112 0.066(17) 0 O2U222 -0.066(17) 0 O2U332 0 0 O2U122 0 0 O2U132 0 -0.002(3) O2U232 0 -0.002(3) O2U113 0.11(2) 0 O2U223 0.10(3) 0 O2U333 0.021(15) 0 O2U123 0.084(19) 0 O2U133 0 -0.010(11) O2U233 0 -0.014(12) O2U114 0.10(3) 0 O2U224 0.11(2) 0 O2U334 0.021(15) 0 O2U124 0.084(19) 0 O2U134 0 0.014(12) O2U234 0 0.010(11) O2U115 0.05(2) 0 O2U225 0.05(2) 0 O2U335 0.00(2) 0 O2U125 0.04(2) 0 O2U135 0 -0.023(11) O2U235 0 -0.023(11) O2U116 0.05(3) 0 O2U226 0.05(3) 0 O2U336 0.00(2) 0 O2U126 0.04(3) 0 O2U136 0 0.013(14) O2U236 0 -0.013(14) #======================================================================= # 9. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Nd1 Nd1 . 2_56555 3.563(13) 3.536(13) 3.589(13) ? Nd1 Ca1 . . 0 0 0 ? Nd1 Ca1 . 2_56555 3.563(13) 3.536(13) 3.589(13) ? Ca1 Ca1 . 2_56555 3.563(13) 3.536(13) 3.589(13) ? Ca1 Ca1 . 3_46655 4.199(13) 4.032(13) 4.397(13) ? Ca1 Ca1 . 3_56655 4.193(13) 4.031(13) 4.399(13) ? Ca1 Ca1 . 4_65655 4.190(13) 4.031(13) 4.398(13) ? Ca1 Ca1 . 4_66655 4.198(13) 4.032(13) 4.398(13) ? Ga2 Ga2 . 2_67555 3.21(2) 3.19(2) 3.22(2) ? Ga2 O1 . . 1.80(7) 1.76(6) 1.84(6) ? Ga2 O3 . 2_57655 1.84(6) 1.68(6) 2.05(6) ? Ga2 O3 . 7_65655 1.84(6) 1.68(6) 2.05(6) ? Ga2 O2 . 1_55655 1.82(5) 1.76(5) 1.88(7) ? Ga1 O3 . . 1.84(6) 1.71(6) 1.96(6) ? Ga1 O3 . 2_57555 1.84(6) 1.71(6) 1.96(6) ? Ga1 O3 . 3_46555 1.84(6) 1.71(6) 1.96(6) ? Ga1 O3 . 4_66555 1.84(6) 1.71(6) 1.96(6) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag Nd1 Nd1 Ca1 2_56555 . . 0 0 0 ? Nd1 Nd1 Ca1 2_56555 . 2_56555 0.0(5) 0.0(5) 0.0(5) ? Nd1 Nd1 Ga2 2_56555 . 1_55455 132.3(5) 129.8(5) 135.0(5) ? Nd1 Nd1 Ga2 2_56555 . . 127.8(4) 124.2(4) 131.1(4) ? Nd1 Nd1 Ga2 2_56555 . 3_46755 58.8(4) 56.3(4) 62.7(4) ? Nd1 Nd1 Ga2 2_56555 . 4_65755 58.9(4) 56.3(4) 62.7(4) ? Nd1 Nd1 O1 2_56555 . . 154.6(15) 150.8(15) 158.6(14) ? Nd1 Nd1 O1 2_56555 . 3_46655 46.0(18) 41.0(16) 52(2) ? Nd1 Nd1 O1 2_56555 . 4_65655 46.3(18) 41.1(16) 52(2) ? Nd1 Nd1 O3 2_56555 . 2_57555 123.8(14) 112.9(16) 135.1(14) ? Nd1 Nd1 O3 2_56555 . 7_65555 124.3(14) 112.8(16) 135.1(14) ? Nd1 Nd1 O2 2_56555 . 3_46655 42.4(18) 40.1(16) 45(2) ? Ca1 Nd1 Ca1 . . 2_56555 0 0 0 ? Ca1 Nd1 Ga2 . . 1_55455 0 0 0 ? Ca1 Nd1 Ga2 . . . 0 0 0 ? Ca1 Nd1 Ga2 . . 3_46755 0 0 0 ? Ca1 Nd1 Ga2 . . 4_65755 0 0 0 ? Ca1 Nd1 O1 . . . 0 0 0 ? Ca1 Nd1 O1 . . 3_46655 0 0 0 ? Ca1 Nd1 O1 . . 4_65655 0 0 0 ? Ca1 Nd1 O3 . . 2_57555 0 0 0 ? Ca1 Nd1 O3 . . 7_65555 0 0 0 ? Ca1 Nd1 O2 . . 3_46655 0 0 0 ? Ca1 Nd1 Ga2 2_56555 . 1_55455 132.3(5) 129.8(5) 135.0(5) ? Ca1 Nd1 Ga2 2_56555 . . 127.8(4) 124.2(4) 131.1(4) ? Ca1 Nd1 Ga2 2_56555 . 3_46755 58.8(4) 56.3(4) 62.7(4) ? Ca1 Nd1 Ga2 2_56555 . 4_65755 58.9(4) 56.3(4) 62.7(4) ? Ca1 Nd1 O1 2_56555 . . 154.6(15) 150.8(15) 158.6(14) ? Ca1 Nd1 O1 2_56555 . 3_46655 46.0(18) 41.0(16) 52(2) ? Ca1 Nd1 O1 2_56555 . 4_65655 46.3(18) 41.1(16) 52(2) ? Ca1 Nd1 O3 2_56555 . 2_57555 123.8(14) 112.9(16) 135.1(14) ? Ca1 Nd1 O3 2_56555 . 7_65555 124.3(14) 112.8(16) 135.1(14) ? Ca1 Nd1 O2 2_56555 . 3_46655 42.4(18) 40.1(16) 45(2) ? Ga2 Nd1 Ga2 1_55455 . . 99.6(5) 98.0(5) 101.3(5) ? Ga2 Nd1 Ga2 1_55455 . 3_46755 151.4(5) 146.7(5) 157.0(5) ? Ga2 Nd1 Ga2 1_55455 . 4_65755 151.6(5) 146.7(5) 157.0(5) ? Ga2 Nd1 Ga2 . . 3_46755 75.6(5) 72.6(4) 78.0(5) ? Ga2 Nd1 Ga2 . . 4_65755 75.6(5) 72.6(4) 78.0(5) ? Ga2 Nd1 Ga2 3_46755 . 4_65755 55.6(4) 54.5(4) 56.6(4) ? O1 Nd1 O1 . . 3_46655 142(3) 135(3) 148(3) ? O1 Nd1 O1 . . 4_65655 142(3) 135(3) 148(3) ? O1 Nd1 O1 3_46655 . 4_65655 76(3) 73(2) 79(3) ? O3 Nd1 O3 2_57555 . 7_65555 67(2) 58(2) 75.0(19) ? Nd1 Ca1 Nd1 . . 2_56555 0 0 0 ? Nd1 Ca1 Ca1 . . 2_56555 0 0 0 ? Nd1 Ca1 Ca1 . . 3_46655 0 0 0 ? Nd1 Ca1 Ca1 . . 3_56655 0 0 0 ? Nd1 Ca1 Ca1 . . 4_65655 0 0 0 ? Nd1 Ca1 Ca1 . . 4_66655 0 0 0 ? Nd1 Ca1 Ga2 . . 1_55455 0 0 0 ? Nd1 Ca1 Ga2 . . . 0 0 0 ? Nd1 Ca1 Ga2 . . 3_46655 0 0 0 ? Nd1 Ca1 Ga2 . . 3_46755 0 0 0 ? Nd1 Ca1 Ga2 . . 4_65655 0 0 0 ? Nd1 Ca1 Ga2 . . 4_65755 0 0 0 ? Nd1 Ca1 O1 . . . 0 0 0 ? Nd1 Ca1 O1 . . 3_46655 0 0 0 ? Nd1 Ca1 O1 . . 4_65655 0 0 0 ? Nd1 Ca1 O3 . . 2_57555 0 0 0 ? Nd1 Ca1 O3 . . 7_65555 0 0 0 ? Nd1 Ca1 O2 . . 3_46655 0 0 0 ? Nd1 Ca1 Ca1 2_56555 . 2_56555 0.0(5) 0.0(5) 0.0(5) ? Nd1 Ca1 Ca1 2_56555 . 3_46655 64.8(3) 59.8(2) 70.2(3) ? Nd1 Ca1 Ca1 2_56555 . 3_56655 155.0(3) 149.2(3) 160.6(3) ? Nd1 Ca1 Ca1 2_56555 . 4_65655 65.1(3) 59.8(2) 70.2(3) ? Nd1 Ca1 Ca1 2_56555 . 4_66655 154.6(3) 149.3(3) 160.5(3) ? Nd1 Ca1 Ga2 2_56555 . 1_55455 132.3(5) 129.8(5) 135.0(5) ? Nd1 Ca1 Ga2 2_56555 . . 127.8(4) 124.2(4) 131.1(4) ? Nd1 Ca1 Ga2 2_56555 . 3_46655 60.7(4) 57.3(3) 64.3(4) ? Nd1 Ca1 Ga2 2_56555 . 3_46755 58.8(4) 56.3(4) 62.7(4) ? Nd1 Ca1 Ga2 2_56555 . 4_65655 60.8(4) 57.3(3) 64.3(4) ? Nd1 Ca1 Ga2 2_56555 . 4_65755 58.9(4) 56.3(4) 62.7(4) ? Nd1 Ca1 O1 2_56555 . . 154.6(15) 150.8(15) 158.6(14) ? Nd1 Ca1 O1 2_56555 . 3_46655 46.0(18) 41.0(16) 52(2) ? Nd1 Ca1 O1 2_56555 . 4_65655 46.3(18) 41.1(16) 52(2) ? Nd1 Ca1 O3 2_56555 . 2_57555 123.8(14) 112.9(16) 135.1(14) ? Nd1 Ca1 O3 2_56555 . 7_65555 124.3(14) 112.8(16) 135.1(14) ? Nd1 Ca1 O2 2_56555 . 3_46655 42.4(18) 40.1(16) 45(2) ? Ca1 Ca1 Ca1 2_56555 . 3_46655 64.8(3) 59.8(2) 70.2(3) ? Ca1 Ca1 Ca1 2_56555 . 3_56655 155.0(3) 149.2(3) 160.6(3) ? Ca1 Ca1 Ca1 2_56555 . 4_65655 65.1(3) 59.8(2) 70.2(3) ? Ca1 Ca1 Ca1 2_56555 . 4_66655 154.6(3) 149.3(3) 160.5(3) ? Ca1 Ca1 Ga2 2_56555 . 1_55455 132.3(5) 129.8(5) 135.0(5) ? Ca1 Ca1 Ga2 2_56555 . . 127.8(4) 124.2(4) 131.1(4) ? Ca1 Ca1 Ga2 2_56555 . 3_46655 60.7(4) 57.3(3) 64.3(4) ? Ca1 Ca1 Ga2 2_56555 . 3_46755 58.8(4) 56.3(4) 62.7(4) ? Ca1 Ca1 Ga2 2_56555 . 4_65655 60.8(4) 57.3(3) 64.3(4) ? Ca1 Ca1 Ga2 2_56555 . 4_65755 58.9(4) 56.3(4) 62.7(4) ? Ca1 Ca1 O1 2_56555 . . 154.6(15) 150.8(15) 158.6(14) ? Ca1 Ca1 O1 2_56555 . 3_46655 46.0(18) 41.0(16) 52(2) ? Ca1 Ca1 O1 2_56555 . 4_65655 46.3(18) 41.1(16) 52(2) ? Ca1 Ca1 O3 2_56555 . 2_57555 123.8(14) 112.9(16) 135.1(14) ? Ca1 Ca1 O3 2_56555 . 7_65555 124.3(14) 112.8(16) 135.1(14) ? Ca1 Ca1 O2 2_56555 . 3_46655 42.4(18) 40.1(16) 45(2) ? Ca1 Ca1 Ca1 3_46655 . 3_56655 140.1(3) 137.2(3) 142.4(3) ? Ca1 Ca1 Ca1 3_46655 . 4_65655 129.8(3) 127.0(3) 132.5(3) ? Ca1 Ca1 Ca1 3_46655 . 4_66655 89.9(3) 87.2(2) 92.4(3) ? Ca1 Ca1 Ga2 3_46655 . 1_55455 107.3(4) 103.8(4) 110.9(4) ? Ca1 Ca1 Ga2 3_46655 . . 104.2(4) 101.0(4) 106.8(4) ? Ca1 Ca1 Ga2 3_46655 . 3_46655 53.7(3) 50.8(3) 56.7(3) ? Ca1 Ca1 Ga2 3_46655 . 3_46755 49.2(3) 45.9(3) 51.6(4) ? Ca1 Ca1 Ga2 3_46655 . 4_65655 101.7(4) 99.8(4) 104.4(4) ? Ca1 Ca1 Ga2 3_46655 . 4_65755 101.0(4) 96.5(4) 102.9(4) ? Ca1 Ca1 O1 3_46655 . . 112(2) 106(2) 118(2) ? Ca1 Ca1 O1 3_46655 . 3_46655 32.4(16) 30.0(16) 34.8(17) ? Ca1 Ca1 O1 3_46655 . 4_65655 105.6(19) 103.9(19) 107.3(18) ? Ca1 Ca1 O3 3_46655 . 2_57555 75.3(14) 70.0(15) 81.9(14) ? Ca1 Ca1 O3 3_46655 . 7_65555 138.5(14) 129.7(15) 147.1(13) ? Ca1 Ca1 O2 3_46655 . 3_46655 71(3) 65(2) 77(3) ? Ca1 Ca1 Ca1 3_56655 . 4_65655 90.0(3) 87.2(3) 92.4(3) ? Ca1 Ca1 Ca1 3_56655 . 4_66655 50.2(2) 49.7(2) 50.7(2) ? Ca1 Ca1 Ga2 3_56655 . 1_55455 53.1(4) 51.2(4) 54.9(4) ? Ca1 Ca1 Ga2 3_56655 . . 55.4(3) 53.6(3) 57.1(3) ? Ca1 Ca1 Ga2 3_56655 . 3_46655 129.7(4) 127.0(4) 131.7(4) ? Ca1 Ca1 Ga2 3_56655 . 3_46755 130.9(4) 128.2(4) 134.3(5) ? Ca1 Ca1 Ga2 3_56655 . 4_65655 105.5(4) 103.6(4) 108.0(4) ? Ca1 Ca1 Ga2 3_56655 . 4_65755 105.1(4) 100.9(4) 107.8(4) ? Ca1 Ca1 O1 3_56655 . . 34.2(17) 30.0(17) 38.3(18) ? Ca1 Ca1 O1 3_56655 . 3_46655 153.3(16) 150.0(15) 156.5(16) ? Ca1 Ca1 O1 3_56655 . 4_65655 111.8(19) 109.4(18) 114.2(19) ? Ca1 Ca1 O3 3_56655 . 2_57555 74.8(14) 69.3(14) 81.8(15) ? Ca1 Ca1 O3 3_56655 . 7_65555 42.6(14) 34.5(13) 56.4(15) ? Ca1 Ca1 O2 3_56655 . 3_46655 131(2) 122(2) 136.9(19) ? Ca1 Ca1 Ca1 4_65655 . 4_66655 140.2(3) 137.2(3) 142.4(3) ? Ca1 Ca1 Ga2 4_65655 . 1_55455 107.5(4) 103.8(4) 110.8(4) ? Ca1 Ca1 Ga2 4_65655 . . 104.3(4) 101.0(4) 106.8(4) ? Ca1 Ca1 Ga2 4_65655 . 3_46655 101.8(4) 99.8(4) 104.4(4) ? Ca1 Ca1 Ga2 4_65655 . 3_46755 101.0(4) 96.5(4) 102.9(4) ? Ca1 Ca1 Ga2 4_65655 . 4_65655 53.8(3) 50.8(3) 56.7(3) ? Ca1 Ca1 Ga2 4_65655 . 4_65755 49.2(3) 45.9(3) 51.6(4) ? Ca1 Ca1 O1 4_65655 . . 112(2) 106(2) 118(2) ? Ca1 Ca1 O1 4_65655 . 3_46655 105.6(19) 103.9(18) 107.3(18) ? Ca1 Ca1 O1 4_65655 . 4_65655 32.5(16) 30.0(16) 34.8(17) ? Ca1 Ca1 O3 4_65655 . 2_57555 138.5(14) 129.6(15) 147.1(13) ? Ca1 Ca1 O3 4_65655 . 7_65555 75.5(14) 70.1(15) 81.9(14) ? Ca1 Ca1 O2 4_65655 . 3_46655 71(3) 65(3) 77(3) ? Ca1 Ca1 Ga2 4_66655 . 1_55455 53.2(4) 51.1(4) 54.9(4) ? Ca1 Ca1 Ga2 4_66655 . . 55.3(3) 53.6(3) 57.1(3) ? Ca1 Ca1 Ga2 4_66655 . 3_46655 105.5(4) 103.6(4) 108.0(4) ? Ca1 Ca1 Ga2 4_66655 . 3_46755 105.0(4) 100.9(4) 107.8(4) ? Ca1 Ca1 Ga2 4_66655 . 4_65655 129.8(4) 127.0(4) 131.7(4) ? Ca1 Ca1 Ga2 4_66655 . 4_65755 130.9(4) 128.2(4) 134.4(4) ? Ca1 Ca1 O1 4_66655 . . 34.2(17) 30.0(17) 38.2(18) ? Ca1 Ca1 O1 4_66655 . 3_46655 111.8(19) 109.4(19) 114.2(19) ? Ca1 Ca1 O1 4_66655 . 4_65655 153.4(16) 150.0(15) 156.5(15) ? Ca1 Ca1 O3 4_66655 . 2_57555 43.0(14) 34.5(13) 56.4(15) ? Ca1 Ca1 O3 4_66655 . 7_65555 74.6(14) 69.4(14) 81.8(15) ? Ca1 Ca1 O2 4_66655 . 3_46655 131(2) 122(2) 136.9(19) ? Ga2 Ca1 Ga2 1_55455 . . 99.6(5) 98.0(5) 101.3(5) ? Ga2 Ca1 Ga2 1_55455 . 3_46655 76.8(5) 75.4(5) 77.8(5) ? Ga2 Ca1 Ga2 1_55455 . 3_46755 151.4(5) 146.7(5) 157.0(5) ? Ga2 Ca1 Ga2 1_55455 . 4_65655 76.9(5) 75.4(5) 77.8(5) ? Ga2 Ca1 Ga2 1_55455 . 4_65755 151.6(5) 146.7(5) 157.0(5) ? Ga2 Ca1 Ga2 . . 3_46655 153.4(5) 147.8(5) 158.6(5) ? Ga2 Ca1 Ga2 . . 3_46755 75.6(5) 72.6(4) 78.0(5) ? Ga2 Ca1 Ga2 . . 4_65655 153.6(5) 147.8(5) 158.6(5) ? Ga2 Ca1 Ga2 . . 4_65755 75.6(5) 72.6(4) 78.0(5) ? Ga2 Ca1 Ga2 3_46655 . 3_46755 94.8(5) 91.4(5) 99.0(5) ? Ga2 Ca1 Ga2 3_46655 . 4_65655 52.0(4) 50.8(4) 53.2(4) ? Ga2 Ca1 Ga2 3_46655 . 4_65755 119.5(5) 118.1(5) 120.8(5) ? Ga2 Ca1 Ga2 3_46755 . 4_65655 119.5(5) 118.1(5) 120.8(5) ? Ga2 Ca1 Ga2 3_46755 . 4_65755 55.6(4) 54.5(4) 56.6(4) ? Ga2 Ca1 Ga2 4_65655 . 4_65755 94.9(5) 91.4(5) 99.0(5) ? O1 Ca1 O1 . . 3_46655 142(3) 135(3) 148(3) ? O1 Ca1 O1 . . 4_65655 142(3) 135(3) 148(3) ? O1 Ca1 O1 3_46655 . 4_65655 76(3) 73(2) 79(3) ? O3 Ca1 O3 2_57555 . 7_65555 67(2) 58(2) 75.0(19) ? Nd1 Ga2 Nd1 . . 1_55655 99.6(5) 98.0(4) 101.3(5) ? Nd1 Ga2 Nd1 . . 3_56755 148.3(5) 145.7(6) 152.7(5) ? Nd1 Ga2 Nd1 . . 4_66755 148.5(5) 145.7(5) 152.7(5) ? Nd1 Ga2 Ca1 . . . 0.0(5) 0.0(5) 0.0(5) ? Nd1 Ga2 Ca1 . . 1_55655 99.6(5) 98.0(4) 101.3(5) ? Nd1 Ga2 Ca1 . . 3_56655 70.8(4) 67.4(4) 75.7(5) ? Nd1 Ga2 Ca1 . . 3_56755 148.3(5) 145.7(6) 152.7(5) ? Nd1 Ga2 Ca1 . . 4_66655 70.9(4) 67.4(4) 75.6(5) ? Nd1 Ga2 Ca1 . . 4_66755 148.5(5) 145.7(5) 152.7(5) ? Nd1 Ga2 Ga2 . . 2_67555 127.8(7) 125.2(7) 130.3(7) ? Nd1 Ga2 Nd1 1_55655 . 3_56755 77.6(5) 74.5(5) 80.1(5) ? Nd1 Ga2 Nd1 1_55655 . 4_66755 77.7(5) 74.5(5) 80.0(5) ? Nd1 Ga2 Ca1 1_55655 . . 99.6(5) 98.0(4) 101.3(5) ? Nd1 Ga2 Ca1 1_55655 . 1_55655 0.0(5) 0.0(5) 0.0(5) ? Nd1 Ga2 Ca1 1_55655 . 3_56655 148.4(5) 145.8(6) 152.5(5) ? Nd1 Ga2 Ca1 1_55655 . 3_56755 77.6(5) 74.5(5) 80.1(5) ? Nd1 Ga2 Ca1 1_55655 . 4_66655 148.5(5) 145.8(6) 152.4(6) ? Nd1 Ga2 Ca1 1_55655 . 4_66755 77.7(5) 74.5(5) 80.0(5) ? Nd1 Ga2 Ga2 1_55655 . 2_67555 132.5(7) 128.9(7) 136.2(7) ? Nd1 Ga2 Nd1 3_56755 . 4_66755 62.4(4) 60.6(4) 64.4(4) ? Nd1 Ga2 Ca1 3_56755 . . 148.3(5) 145.7(5) 152.7(5) ? Nd1 Ga2 Ca1 3_56755 . 1_55655 77.6(5) 74.5(5) 80.1(5) ? Nd1 Ga2 Ca1 3_56755 . 3_56655 94.9(4) 91.4(4) 99.0(5) ? Nd1 Ga2 Ca1 3_56755 . 3_56755 0.0(5) 0.0(5) 0.0(5) ? Nd1 Ga2 Ca1 3_56755 . 4_66655 126.1(5) 122.9(5) 129.6(5) ? Nd1 Ga2 Ca1 3_56755 . 4_66755 62.4(4) 60.6(4) 64.4(4) ? Nd1 Ga2 Ga2 3_56755 . 2_67555 62.3(5) 57.9(4) 67.5(5) ? Nd1 Ga2 Ga1 3_56755 . 1_55655 134.6(7) 131.7(6) 138.3(7) ? Nd1 Ga2 Ga1 3_56755 . 5_54655 75.5(5) 73.6(4) 76.8(5) ? Nd1 Ga2 Ca1 4_66755 . . 148.5(5) 145.7(5) 152.7(5) ? Nd1 Ga2 Ca1 4_66755 . 1_55655 77.7(5) 74.5(5) 80.0(5) ? Nd1 Ga2 Ca1 4_66755 . 3_56655 126.2(5) 122.9(5) 129.6(5) ? Nd1 Ga2 Ca1 4_66755 . 3_56755 62.4(4) 60.6(4) 64.4(4) ? Nd1 Ga2 Ca1 4_66755 . 4_66655 94.9(4) 91.4(4) 99.0(5) ? Nd1 Ga2 Ca1 4_66755 . 4_66755 0.0(5) 0.0(5) 0.0(5) ? Ca1 Ga2 Ca1 . . 1_55655 99.6(5) 98.0(4) 101.3(5) ? Ca1 Ga2 Ca1 . . 3_56655 70.8(4) 67.4(4) 75.7(5) ? Ca1 Ga2 Ca1 . . 3_56755 148.3(5) 145.7(6) 152.7(5) ? Ca1 Ga2 Ca1 . . 4_66655 70.9(4) 67.4(4) 75.6(5) ? Ca1 Ga2 Ca1 . . 4_66755 148.5(5) 145.7(5) 152.7(5) ? Ca1 Ga2 Ga2 . . 2_67555 127.8(7) 125.2(7) 130.3(7) ? Ca1 Ga2 Ca1 1_55655 . 3_56655 148.4(5) 145.8(6) 152.5(5) ? Ca1 Ga2 Ca1 1_55655 . 3_56755 77.6(5) 74.5(5) 80.1(5) ? Ca1 Ga2 Ca1 1_55655 . 4_66655 148.5(5) 145.8(6) 152.4(6) ? Ca1 Ga2 Ca1 1_55655 . 4_66755 77.7(5) 74.5(5) 80.0(5) ? Ca1 Ga2 Ga2 1_55655 . 2_67555 132.5(7) 128.9(7) 136.2(7) ? Ca1 Ga2 Ca1 3_56655 . 3_56755 94.9(4) 91.4(4) 99.0(5) ? Ca1 Ga2 Ca1 3_56655 . 4_66655 58.3(4) 57.2(4) 59.5(4) ? Ca1 Ga2 Ca1 3_56655 . 4_66755 126.2(5) 122.9(5) 129.6(5) ? Ca1 Ga2 Ca1 3_56755 . 4_66655 126.1(5) 122.9(5) 129.6(5) ? Ca1 Ga2 Ca1 3_56755 . 4_66755 62.4(4) 60.6(4) 64.4(4) ? Ca1 Ga2 Ga2 3_56755 . 2_67555 62.3(5) 57.9(4) 67.5(5) ? Ca1 Ga2 Ga2 4_66755 . 2_67555 62.2(5) 57.9(4) 67.5(5) ? Ga2 Ga2 Ga1 2_67555 . 1_55655 113.0(7) 111.3(7) 116.3(7) ? Ga2 Ga2 Ga1 2_67555 . 5_54655 113.0(7) 111.2(6) 116.3(7) ? Ga2 Ga2 O1 2_67555 . . 89(3) 87(3) 91(3) ? Ga2 Ga2 O3 2_67555 . 2_57655 117(2) 104(2) 133(2) ? Ga2 Ga2 O3 2_67555 . 7_65655 116(2) 104(2) 133(2) ? Ga2 Ga2 O2 2_67555 . 1_55655 28.0(18) 26.7(17) 29.4(19) ? Ga1 Ga2 Ga1 1_55655 . 5_54655 133.3(7) 131.1(7) 135.7(7) ? Ga1 Ga2 O1 1_55655 . . 87(3) 81(3) 94(3) ? Ga1 Ga2 O3 1_55655 . 2_57655 34.2(19) 29.8(19) 37.6(17) ? Ga1 Ga2 O3 1_55655 . 7_65655 123(2) 109(2) 134(2) ? Ga1 Ga2 O2 1_55655 . 1_55655 112(3) 104(3) 118(3) ? Ga1 Ga2 O1 5_54655 . . 87(3) 81(3) 94(3) ? Ga1 Ga2 O3 5_54655 . 2_57655 123(2) 109(2) 134.2(19) ? Ga1 Ga2 O3 5_54655 . 7_65655 34.2(19) 29.8(19) 37.6(17) ? Ga1 Ga2 O2 5_54655 . 1_55655 112(3) 104(3) 118(3) ? O1 Ga2 O3 . . 2_57655 119(3) 111(3) 130(3) ? O1 Ga2 O3 . . 7_65655 119(3) 111(3) 130(3) ? O1 Ga2 O2 . . 1_55655 117(3) 114(3) 119(3) ? O3 Ga2 O3 2_57655 . 7_65655 97(3) 84(3) 108(3) ? O3 Ga2 O2 2_57655 . 1_55655 100(4) 87(3) 113(4) ? O3 Ga2 O2 7_65655 . 1_55655 100(4) 87(3) 113(4) ? Ga2 Ga1 Ga2 1_55455 . 2_57455 172.9(6) 170.6(8) 175.9(8) ? Ga2 Ga1 Ga2 1_55455 . 3_46655 90.3(5) 87.1(6) 93.1(5) ? Ga2 Ga1 Ga2 1_55455 . 4_66655 90.2(5) 87.1(6) 93.1(5) ? Ga2 Ga1 O3 1_55455 . . 139.1(19) 132(2) 143.8(19) ? Ga2 Ga1 O3 1_55455 . 2_57555 34.2(19) 28.7(19) 41.6(19) ? Ga2 Ga1 O3 1_55455 . 3_46555 86(2) 68.4(19) 99(2) ? Ga2 Ga1 O3 1_55455 . 4_66555 98(2) 84.0(19) 113.5(19) ? Ga2 Ga1 Ga2 2_57455 . 3_46655 90.3(5) 87.1(6) 93.1(6) ? Ga2 Ga1 Ga2 2_57455 . 4_66655 90.1(5) 87.1(6) 93.1(6) ? Ga2 Ga1 O3 2_57455 . . 34.2(19) 28.7(19) 41.6(19) ? Ga2 Ga1 O3 2_57455 . 2_57555 139.1(19) 132(2) 143.8(19) ? Ga2 Ga1 O3 2_57455 . 3_46555 98(2) 84.0(19) 113.5(19) ? Ga2 Ga1 O3 2_57455 . 4_66555 86(2) 68.3(19) 99(2) ? Ga2 Ga1 Ga2 3_46655 . 4_66655 172.9(6) 170.6(8) 175.9(8) ? Ga2 Ga1 O3 3_46655 . . 98(2) 84.0(19) 113.6(19) ? Ga2 Ga1 O3 3_46655 . 2_57555 86(2) 68.3(19) 99(2) ? Ga2 Ga1 O3 3_46655 . 3_46555 139.2(19) 132(2) 143.8(19) ? Ga2 Ga1 O3 3_46655 . 4_66555 34.3(19) 28.7(19) 41.6(19) ? Ga2 Ga1 O3 4_66655 . . 86(2) 68.3(19) 99(2) ? Ga2 Ga1 O3 4_66655 . 2_57555 99(2) 84.0(19) 114(2) ? Ga2 Ga1 O3 4_66655 . 3_46555 34.2(19) 28.8(19) 41.6(19) ? Ga2 Ga1 O3 4_66655 . 4_66555 139.0(19) 132(2) 143.8(19) ? O3 Ga1 O3 . . 2_57555 107(3) 102(3) 114(3) ? O3 Ga1 O3 . . 3_46555 110(3) 91(3) 130(3) ? O3 Ga1 O3 . . 4_66555 110(3) 91(3) 130(3) ? O3 Ga1 O3 2_57555 . 3_46555 110(3) 91(3) 130(3) ? O3 Ga1 O3 2_57555 . 4_66555 110(3) 91(3) 130(3) ? O3 Ga1 O3 3_46555 . 4_66555 107(3) 102(3) 114(3) ? Nd1 O1 Nd1 . . 3_56655 113(3) 108(3) 119(3) ? Nd1 O1 Nd1 . . 4_66655 113(3) 108(3) 119(3) ? Nd1 O1 Ca1 . . . 0.0(5) 0.0(5) 0.0(5) ? Nd1 O1 Ca1 . . 3_56655 113(3) 108(3) 119(3) ? Nd1 O1 Ca1 . . 4_66655 113(3) 108(3) 119(3) ? Nd1 O1 Ga2 . . . 114(4) 109(4) 120(4) ? Nd1 O1 Nd1 3_56655 . 4_66655 88(2) 86(2) 90(2) ? Nd1 O1 Ca1 3_56655 . . 113(3) 108(3) 119(3) ? Nd1 O1 Ca1 3_56655 . 3_56655 0.0(5) 0.0(5) 0.0(5) ? Nd1 O1 Ca1 3_56655 . 4_66655 88(2) 86(2) 90(2) ? Nd1 O1 Ga2 3_56655 . . 113(3) 105(3) 122(4) ? Nd1 O1 Ca1 4_66655 . . 113(3) 108(3) 119(3) ? Nd1 O1 Ca1 4_66655 . 3_56655 88(2) 86(2) 90(2) ? Nd1 O1 Ca1 4_66655 . 4_66655 0.0(5) 0.0(5) 0.0(5) ? Nd1 O1 Ga2 4_66655 . . 112(3) 105(3) 122(4) ? Ca1 O1 Ca1 . . 3_56655 113(3) 108(3) 119(3) ? Ca1 O1 Ca1 . . 4_66655 113(3) 108(3) 119(3) ? Ca1 O1 Ca1 3_56655 . 4_66655 88(2) 86(2) 90(2) ? Ca1 O1 Ga2 3_56655 . . 113(3) 105(3) 122(4) ? Ca1 O1 Ga2 4_66655 . . 112(3) 105(3) 122(4) ? Nd1 O3 Ca1 2_57555 . 2_57555 0.0(5) 0.0(5) 0.0(5) ? Nd1 O2 Nd1 3_56655 . 4_66655 95.1(11) 94.6(12) 96.1(18) ? Nd1 O2 Ca1 3_56655 . 3_56655 0.0(5) 0.0(5) 0.0(5) ? Nd1 O2 Ca1 3_56655 . 4_66655 95.1(11) 94.6(12) 96.1(18) ? Nd1 O2 Ca1 4_66655 . 3_56655 95.1(11) 94.6(12) 96.1(18) ? Nd1 O2 Ca1 4_66655 . 4_66655 0.0(5) 0.0(5) 0.0(5) ? Ca1 O2 Ca1 3_56655 . 4_66655 95.1(11) 94.6(12) 96.1(18) ? #====================================================================== # 11. STRUCTURE-FACTOR LIST loop_ _refln_index_h _refln_index_k _refln_index_l _refln_index_m_1 _refln_index_m_2 _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_include_status 0 1 0 0 -1 15.49 1.22 0.18 o 0 1 0 1 0 1.11 0.88 0.28 o 1 1 0 0 0 721.90 732.02 14.79 o 1 1 0 0 1 11.45 13.32 0.41 o 0 2 0 0 -1 1.01 1.73 0.48 o 0 2 0 0 0 493.90 545.97 12.05 o 0 2 0 1 -1 5.80 5.32 0.96 o 0 2 0 1 0 15.23 11.53 0.81 o 1 2 0 -1 0 10.21 11.18 0.66 o 1 2 0 -1 1 5.77 6.85 0.96 o 1 2 0 0 -1 6.49 8.05 0.61 o 1 2 0 0 0 33.73 55.17 1.51 o 2 2 0 0 0 4061.30 3860.99 91.38 o 2 2 0 0 1 12.56 12.93 0.72 o 0 3 0 0 -1 37.11 21.44 1.12 o 1 3 0 -1 0 4.04 4.00 0.85 o 1 3 0 0 -1 108.65 76.72 1.44 o 1 3 0 0 0 10688.15 11527.33 269.26 o 1 3 0 0 1 25.46 23.10 1.22 o 2 3 0 -1 -1 4.71 3.02 0.83 o 2 3 0 -1 0 75.98 72.85 1.47 o 2 3 0 -1 1 5.72 4.07 1.27 o 2 3 0 0 -1 44.42 45.26 1.09 o 2 3 0 0 0 505.33 506.43 8.88 o 2 3 0 0 1 36.46 40.85 1.53 o 2 3 0 1 0 22.53 29.43 1.31 o 2 3 0 1 1 7.50 5.47 1.69 o 3 3 0 0 0 11138.37 10084.60 231.35 o 3 3 0 0 1 15.27 13.15 1.05 o 0 4 0 0 -1 51.82 47.56 1.64 o 0 4 0 0 0 9712.16 10195.72 296.85 o 0 4 0 1 0 92.02 85.54 2.12 o 0 4 0 1 1 21.32 23.11 2.76 o 1 4 0 -1 -1 6.14 4.68 1.31 o 1 4 0 -1 0 8.54 5.47 1.05 o 1 4 0 0 -1 38.77 29.78 1.51 o 1 4 0 0 0 1649.87 1714.21 32.49 o 2 4 0 -1 -1 7.26 7.05 1.71 o 2 4 0 -1 0 127.68 133.52 2.38 o 2 4 0 0 -1 15.84 16.69 1.34 o 2 4 0 0 0 6563.39 6522.64 120.45 o 2 4 0 0 1 39.88 36.12 1.81 o 2 4 0 1 0 36.29 46.73 2.36 o 3 4 0 -1 0 61.59 68.00 1.75 o 3 4 0 0 0 6.77 8.64 1.46 o 3 4 0 0 1 91.42 89.13 2.45 o 3 4 0 1 0 52.96 52.25 2.21 o 4 4 0 0 0 12053.52 11129.89 295.80 o 4 4 0 0 1 224.48 264.90 4.13 o 4 4 0 1 1 26.26 13.69 3.54 o 0 5 0 0 -1 106.76 104.62 2.49 o 1 5 0 -1 0 76.66 69.09 2.17 o 1 5 0 0 -1 14.46 10.81 1.40 o 1 5 0 0 0 874.51 773.42 15.60 o 1 5 0 0 1 40.88 41.26 2.16 o 1 5 0 1 0 18.81 12.95 1.62 o 1 5 0 1 1 9.46 7.74 2.43 o 2 5 0 -1 0 58.24 59.22 1.81 o 2 5 0 0 -1 11.44 12.95 1.73 o 2 5 0 0 0 338.82 341.09 7.72 o 3 5 0 0 0 1682.73 1615.37 31.92 o 3 5 0 0 1 31.36 36.71 2.34 o 4 5 0 -1 -1 25.92 12.48 3.53 o 4 5 0 -1 0 215.20 228.66 4.83 o 4 5 0 0 -1 7.00 12.64 2.34 o 4 5 0 0 0 567.13 622.21 15.36 o 4 5 0 1 0 45.13 39.12 3.61 o 5 5 0 0 0 428.45 426.60 14.92 o 5 5 0 0 1 25.51 32.34 4.11 o 0 6 0 0 -1 46.35 42.00 2.41 o 0 6 0 0 0 15085.19 16922.23 491.09 o 0 6 0 1 -1 10.03 9.06 2.69 o 0 6 0 1 0 25.75 22.80 2.71 o 0 6 0 1 1 151.00 174.94 6.07 o 1 6 0 -1 -1 9.35 8.10 2.45 o 1 6 0 -1 0 180.79 177.97 3.30 o 1 6 0 0 -1 32.19 27.79 2.21 o 1 6 0 0 0 533.76 543.73 11.49 o 1 6 0 0 1 27.86 24.17 2.28 o 1 6 0 1 0 44.99 42.57 2.51 o 2 6 0 -1 0 108.29 106.02 2.54 o 2 6 0 0 -1 128.35 134.22 3.41 o 2 6 0 0 0 2.88 9.69 2.27 o 2 6 0 0 1 7.27 5.49 1.81 o 3 6 0 0 -1 10.70 9.49 2.14 o 3 6 0 0 0 674.40 731.41 15.45 o 3 6 0 0 1 8.62 8.62 2.28 o 4 6 0 -1 0 48.12 52.07 3.57 o 4 6 0 0 -1 157.30 184.90 4.97 o 4 6 0 0 0 2032.09 1897.90 43.21 o 4 6 0 0 1 9.16 10.76 2.80 o 4 6 0 1 0 18.23 51.30 6.78 o 5 6 0 -1 0 42.03 37.89 3.22 o 5 6 0 0 0 703.84 666.52 16.91 o 5 6 0 0 1 21.40 22.23 3.26 o 5 6 0 1 0 23.94 44.95 4.86 o 6 6 0 0 0 5945.66 5777.23 238.06 o 0 7 0 0 -1 15.40 16.85 2.28 o 0 7 0 1 0 4.16 7.05 2.12 o 1 7 0 0 -1 116.70 119.72 3.33 o 1 7 0 0 0 1183.78 1178.34 23.71 o 1 7 0 0 1 43.12 39.88 2.67 o 1 7 0 1 1 16.01 12.82 3.43 o 2 7 0 -1 0 25.08 21.07 2.58 o 2 7 0 0 -1 16.36 12.12 2.45 o 2 7 0 0 0 1003.52 1044.95 21.66 o 2 7 0 0 1 13.87 12.18 2.36 o 2 7 0 1 0 31.92 41.52 2.91 o 3 7 0 -1 0 61.91 70.58 3.13 o 3 7 0 0 -1 115.88 144.63 4.88 o 3 7 0 0 0 10519.79 10504.94 235.05 o 3 7 0 0 1 172.37 199.52 4.48 o 3 7 0 1 0 71.10 97.94 9.67 o 3 7 0 1 1 24.51 15.51 4.44 o 4 7 0 -1 0 54.32 54.17 3.92 o 4 7 0 0 -1 8.58 10.96 3.21 o 4 7 0 0 0 610.11 648.58 16.73 o 4 7 0 0 1 34.36 29.25 3.87 o 4 7 0 1 0 19.58 26.47 4.66 o 5 7 0 -1 0 56.70 55.28 4.13 o 5 7 0 0 -1 81.13 86.90 4.53 o 5 7 0 0 0 76.43 88.97 6.23 o 5 7 0 1 0 11.47 10.87 3.57 o 6 7 0 -1 0 135.54 144.65 6.58 o 6 7 0 0 0 158.71 147.87 7.81 o 6 7 0 0 1 14.80 17.57 4.75 o 7 7 0 0 0 1551.40 1437.69 64.86 o 7 7 0 0 1 114.39 102.93 7.92 o 0 8 0 0 -1 33.25 35.11 2.62 o 0 8 0 0 0 2129.80 2206.16 64.76 o 0 8 0 1 0 76.44 79.65 3.74 o 0 8 0 1 1 11.07 40.40 6.11 o 1 8 0 0 0 268.20 275.70 7.88 o 1 8 0 0 1 82.29 71.76 3.81 o 2 8 0 0 0 205.20 198.36 6.02 o 2 8 0 1 0 19.40 19.38 3.83 o 3 8 0 -1 -1 24.24 18.01 4.46 o 3 8 0 -1 0 326.07 372.30 7.61 o 3 8 0 0 -1 93.57 96.64 4.99 o 3 8 0 0 0 41.85 57.62 4.83 o 4 8 0 -1 0 49.55 54.26 4.42 o 4 8 0 0 0 24.58 26.86 4.03 o 4 8 0 0 1 50.91 54.63 4.62 o 5 8 0 0 0 50.41 59.72 4.94 o 5 8 0 1 0 30.62 40.60 4.83 o 6 8 0 -1 0 25.13 22.21 5.19 o 6 8 0 0 -1 61.93 41.61 6.94 o 6 8 0 0 0 756.46 705.95 21.40 o 6 8 0 0 1 158.00 156.24 7.28 o 6 8 0 1 0 28.60 48.11 7.57 o 7 8 0 -1 0 32.42 22.99 6.72 o 7 8 0 0 0 612.70 619.23 23.19 o 7 8 0 0 1 25.31 31.02 7.13 o 7 8 0 1 0 19.88 41.65 7.81 o 8 8 0 0 0 441.10 360.62 22.99 o 0 9 0 0 -1 72.45 66.59 4.03 o 0 9 0 1 0 25.25 18.64 3.39 o 1 9 0 -1 0 62.17 64.32 4.02 o 1 9 0 0 -1 238.93 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