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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_An52 loop_ _publ_author_name 'Yamamoto, A.' 'Nakazama, H.' 'Kitamura, M.' 'Morimoto, N.' _publ_section_title ;The modulated structure of intermediate plagioclase feldspar Ca~x~Na~1-x~Al~1+x~Si~3-x~O~8~ ; _journal_name_full 'Acta Cryst. B' _journal_volume 40 _journal_year 1984 _journal_page_first 228 _journal_page_last 237 _journal_paper_doi https://doi.org/10.1107/S0108768184002032 _cell_length_a 8.178(1) _cell_length_b 12.865(1) _cell_length_c 14.218(1) _cell_angle_alpha 93.53(1) _cell_angle_beta 116.21(1) _cell_angle_gamma 89.92(1) _cell_volume 1339.0(2) _exptl_crystal_density_diffrn 2.6998 _exptl_absorpt_coefficient_mu ? _cell_formula_units_Z 8 _cell_measurement_temperature ? _space_group_crystal_system triclinic _space_group_ssg_name_WJJ 'P:P -1:-1' _space_group_ssg_name X-1(\a\b\g)0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,-x3,-x4 3 1/2+x1,1/2+x2,1/2+x3,x4 4 1/2-x1,1/2-x2,1/2-x3,-x4 5 1/2+x1,1/2+x2,x3,1/2+x4 6 1/2-x1,1/2-x2,-x3,1/2-x4 7 x1,x2,1/2+x3,1/2+x4 8 -x1,-x2,1/2-x3,1/2-x4 _space_group_name_H-M_alt 'P -1' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z 3 1/2+x,1/2+y,1/2+z 4 1/2-x,1/2-y,1/2-z 5 1/2+x,1/2+y,z 6 1/2-x,1/2-y,-z 7 x,y,1/2+z 8 -x,-y,1/2-z _chemical_formula_sum 'Al0 Ca0.52 Na0.48 O8 Si4' _chemical_formula_weight 272.2 _chemical_name_common ? _chemical_name_mineral 'Labradorite (An52)' _exptl_crystal_type_of_structure mod _cell_modulation_dimension 1 _diffrn_ambient_temperature ? _diffrn_ambient_pressure ? _diffrn_radiation_type ? _diffrn_radiation_wavelength ? _diffrn_source X-rays _diffrn_reflns_satellite_order_max 1 _exptl_special_details ? _refine_special_details 'For Al/Si sites the scattering factor is that of Si.' loop_ _atom_type_symbol Ca Na Si O loop_ _atom_site_description _atom_site_label _atom_site_type_symbol _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type 'Ca on Na(1) site' Ca/Na(1) Ca 8 0.32(18) 0.2678(9) -0.0144(24) 0.0801(22) ? Uani 'Na on Na(1) site' Na/Na(1) Na 8 0.22(18) 0.2678(9) -0.0144(24) 0.0801(22) ? Uani 'Ca on Na(2) site' Ca/Na(2) Ca 8 0.20(18) 0.2709(8) 0.0283(7) 0.0497(6) ? Uani 'Na on Na(2) site' Na/Na(2) Na 8 0.26(18) 0.2709(8) 0.0283(7) 0.0497(6) ? Uani 'Si on Al/Si(1) site' Al/Si(1) Si 8 1 0.0065(1) 0.1647(1) 0.1069(1) ? Uani 'Si on Al/Si(2) site' Al/Si(2) Si 8 1 0.0031(1) 0.8175(1) 0.1160(1) ? Uani 'Si on Al/Si(3) site' Al/Si(3) Si 8 1 0.6864(1) 0.1095(1) 0.1585(1) ? Uani 'Si on Al/Si(4) site' Al/Si(4) Si 8 1 0.6822(1) 0.8797(1) 0.1783(1) ? Uani . O(1) O 8 1 0.0030(4) 0.1299(2) 0.4897(1) ? Uani . O(2) O 8 1 0.5827(3) 0.9931(1) 0.1392(2) ? Uani . O(3) O 8 1 0.8127(3) 0.1062(2) 0.0950(2) ? Uani . O(4) O 8 1 0.8175(4) 0.8538(2) 0.1230(2) ? Uani . O(5) O 8 1 0.0142(3) 0.2925(2) 0.1390(2) ? Uani . O(6) O 8 1 0.0156(4) 0.6889(2) 0.1087(2) ? Uani . O(7) O 8 1 0.1992(3) 0.1079(2) 0.1920(2) ? Uani . O(8) O 8 1 0.1897(4) 0.8670(2) 0.2155(2) ? Uani _refine_ls_mod_func_description 'Displacive and occupational modulations:Fourier series. 1st-order harmonics.' _refine_ls_F_calc_details 'Gaussian integration' loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.061 0.044 -0.222 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.061 0.044 -0.222 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 Ca/Na(1)x1 Ca/Na(1) x 1 Ca/Na(1)y1 Ca/Na(1) y 1 Ca/Na(1)z1 Ca/Na(1) z 1 Ca/Na(2)x1 Ca/Na(2) x 1 Ca/Na(2)y1 Ca/Na(2) y 1 Ca/Na(2)z1 Ca/Na(2) z 1 Al/Si(1)x1 Al/Si(1) x 1 Al/Si(1)y1 Al/Si(1) y 1 Al/Si(1)z1 Al/Si(1) z 1 Al/Si(2)x1 Al/Si(2) x 1 Al/Si(2)y1 Al/Si(2) y 1 Al/Si(2)z1 Al/Si(2) z 1 Al/Si(3)x1 Al/Si(3) x 1 Al/Si(3)y1 Al/Si(3) y 1 Al/Si(3)z1 Al/Si(3) z 1 Al/Si(4)x1 Al/Si(4) x 1 Al/Si(4)y1 Al/Si(4) y 1 Al/Si(4)z1 Al/Si(4) z 1 O(1)x1 O(1) x 1 O(1)y1 O(1) y 1 O(1)z1 O(1) z 1 O(2)x1 O(2) x 1 O(2)y1 O(2) y 1 O(2)z1 O(2) z 1 O(3)x1 O(3) x 1 O(3)y1 O(3) y 1 O(3)z1 O(3) z 1 O(4)x1 O(4) x 1 O(4)y1 O(4) y 1 O(4)z1 O(4) z 1 O(5)x1 O(5) x 1 O(5)y1 O(5) y 1 O(5)z1 O(5) z 1 O(6)x1 O(6) x 1 O(6)y1 O(6) y 1 O(6)z1 O(6) z 1 O(7)x1 O(7) x 1 O(7)y1 O(7) y 1 O(7)z1 O(7) z 1 O(8)x1 O(8) x 1 O(8)y1 O(8) y 1 O(8)z1 O(8) z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Ca/Na(1)x1 -0.0031(9) 0.0021(14) Ca/Na(1)y1 0.0126(23) -0.0250(35) Ca/Na(1)z1 -0.0085(19) 0.0103(32) Ca/Na(2)x1 -0.0040(9) -0.0008(12) Ca/Na(2)y1 -0.0004(9) -0.0048(7) Ca/Na(2)z1 -0.0021(6) -0.0008(6) Al/Si(1)x1 -0.0025(2) 0.0046(1) Al/Si(1)y1 0.0023(1) -0.0080(1) Al/Si(1)z1 0.0031(1) -0.0013(1) Al/Si(2)x1 0.0024(2) -0.0058(1) Al/Si(2)y1 0.0005(1) -0.0073(1) Al/Si(2)z1 -0.0028(1) 0.0003(1) Al/Si(3)x1 -0.0048(2) 0.0017(1) Al/Si(3)y1 -0.0026(1) 0.0047(1) Al/Si(3)z1 0.0007(1) -0.0013(1) Al/Si(4)x1 0.0019(2) -0.0037(1) Al/Si(4)y1 -0.0020(1) 0.0058(1) Al/Si(4)z1 -0.0025(1) 0.0000(1) O(1)x1 0.0073(6) -0.0022(6) O(1)y1 -0.0010(3) 0.0122(3) O(1)z1 0.0009(3) 0.0018(2) O(2)x1 -0.0030(5) -0.0032(4) O(2)y1 0.0013(3) 0.0068(2) O(2)z1 0.0001(3) 0.0003(2) O(3)x1 -0.0078(6) 0.0028(5) O(3)y1 -0.0012(3) -0.0050(2) O(3)z1 0.0031(3) -0.0003(3) O(4)x1 0.0011(7) -0.0087(5) O(4)y1 0.0011(3) 0.0005(3) O(4)z1 -0.0092(4) -0.0039(3) O(5)x1 0.0026(6) 0.0087(5) O(5)y1 0.0070(3) -0.0079(2) O(5)z1 0.0046(3) -0.0016(2) O(6)x1 0.0002(6) -0.0111(5) O(6)y1 0.0044(3) -0.0096(2) O(6)z1 -0.0027(3) 0.0037(2) O(7)x1 0.0083(6) 0.0032(5) O(7)y1 -0.0009(3) -0.0080(2) O(7)z1 0.0018(3) -0.0005(2) O(8)x1 -0.0077(6) -0.0016(5) O(8)y1 -0.0018(3) -0.0072(2) O(8)z1 -0.0025(3) 0.0009(2) loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Ca/Na(1)o1 Ca/Na(1) 1 Na/Na(1)o1 Na/Na(1) 1 Ca/Na(2)o1 Ca/Na(2) 1 Na/Na(2)o1 Na/Na(2) 1 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Ca/Na(1)o1 0.00(24) 0.08(22) Na/Na(1)o1 -0.02(24) -0.02(22) Ca/Na(2)o1 0.10(24) -0.14(22) Na/Na(2)o1 -0.08(24) 0.08(22) _reflns_number_gt 4735 _refine_ls_R_factor_gt 0.074 _refine_ls_wR_factor_all ? loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt Main 'Main reflections' 1633 0.065 Sat1 '1st-order satellites' 3102 0.094