B-IncStrDB

#\#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  #
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section B. It has been peer reviewed under the auspices  #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary may be obtained from        #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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#           Copyright International Union of Crystallography                 #
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data_publication
_audit_creation_method     'Jana2000 Version : 05/08/2005'
_journal_date_recd_electronic     2005-09-08
_journal_date_accepted     2005-11-25
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2006
_journal_volume     62
_journal_issue      2
_journal_page_first     197
_journal_page_last     204
_journal_paper_doi   https://doi.org/10.1107/S0108768105039212
_journal_paper_category     FA
_journal_coeditor_code     CK5013
_publ_contact_author_name     'Schonleber, Andreas'
_publ_contact_author_address
;Departamento de Fisica de la Materia Condensada
Facultad de Ciencia y Tecnologia
Universidad del Pais Vasco
Apartado 644
48080 Bilbao
Spain
;
_publ_contact_author_email     andreas.schoenleber@uni-bayreuth.de
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;Description of Ba~1+x~Ni~x~Rh~1-x~O~3~ with x = 0.1170(5) in superspace:
modulated composite <i>versus</i> modulated-layer structure
;
_publ_section_title_footnote
; ?
;
loop_
    _publ_author_name
    _publ_author_address

'Schonleber, Andreas'
;Departamento de Fisica de la Materia Condensada
Facultad de Ciencia y Tecnologia
Universidad del Pais Vasco
Apartado 644
48080 Bilbao
Spain
Laboratory of Crystallography
University of Bayreuth
95440 Bayreuth
Germany
;
    'Zuniga, F. Javier'
;Departamento de Fisica de la Materia Condensada
Facultad de Ciencia y Tecnologia
Universidad del Pais Vasco
Apartado 644
48080 Bilbao
Spain
;
    'Perez-Mato, J. Manuel'
;Departamento de Fisica de la Materia Condensada
Facultad de Ciencia y Tecnologia
Universidad del Pais Vasco
Apartado 644
48080 Bilbao
Spain
;
    'Darriet, Jacques'
;
Institut de Chimie de la Matiere Condensee de Bordeaux
87 Avenue du Dr A. Schweizer
33608 Pessac Cedex
France
;
    'zur Loye, Hans-Conrad'
;Department of Chemistry and Biochemistry
University of South Carolina
Columbia, SC, 29208
USA
;

data_modulated_composite

_chemical_name_common     ?
_chemical_formula_moiety     ?
_chemical_formula_sum     'Ba1.117 Ni0.117 O3 Rh0.883'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac     ?
_chemical_formula_weight     299.1
_chemical_melting_point     ?
_space_group_crystal_system     trigonal
_space_group_ssg_name     'R-3m(00\g)0s'
loop_
    _space_group_symop_ssg_id
    _space_group_symop_ssg_operation_algebraic
    1 x1,x2,x3,x4
    2 -x2,x1-x2,x3,x4
    3 -x2,-x1,x3,1/2+x4
    4 -x1+x2,-x1,x3,x4
    5 x1,x1-x2,x3,1/2+x4
    6 -x1+x2,x2,x3,1/2+x4
    7 -x1,-x2,-x3,-x4
    8 x2,-x1+x2,-x3,-x4
    9 x2,x1,-x3,1/2-x4
    10 x1-x2,x1,-x3,-x4
    11 -x1,-x1+x2,-x3,1/2-x4
    12 x1-x2,-x2,-x3,1/2-x4
    13 1/3+x1,2/3+x2,2/3+x3,x4
    14 1/3-x2,2/3+x1-x2,2/3+x3,x4
    15 1/3-x2,2/3-x1,2/3+x3,1/2+x4
    16 1/3-x1+x2,2/3-x1,2/3+x3,x4
    17 1/3+x1,2/3+x1-x2,2/3+x3,1/2+x4
    18 1/3-x1+x2,2/3+x2,2/3+x3,1/2+x4
    19 1/3-x1,2/3-x2,2/3-x3,-x4
    20 1/3+x2,2/3-x1+x2,2/3-x3,-x4
    21 1/3+x2,2/3+x1,2/3-x3,1/2-x4
    22 1/3+x1-x2,2/3+x1,2/3-x3,-x4
    23 1/3-x1,2/3-x1+x2,2/3-x3,1/2-x4
    24 1/3+x1-x2,2/3-x2,2/3-x3,1/2-x4
    25 2/3+x1,1/3+x2,1/3+x3,x4
    26 2/3-x2,1/3+x1-x2,1/3+x3,x4
    27 2/3-x2,1/3-x1,1/3+x3,1/2+x4
    28 2/3-x1+x2,1/3-x1,1/3+x3,x4
    29 2/3+x1,1/3+x1-x2,1/3+x3,1/2+x4
    30 2/3-x1+x2,1/3+x2,1/3+x3,1/2+x4
    31 2/3-x1,1/3-x2,1/3-x3,-x4
    32 2/3+x2,1/3-x1+x2,1/3-x3,-x4
    33 2/3+x2,1/3+x1,1/3-x3,1/2-x4
    34 2/3+x1-x2,1/3+x1,1/3-x3,-x4
    35 2/3-x1,1/3-x1+x2,1/3-x3,1/2-x4
    36 2/3+x1-x2,1/3-x2,1/3-x3,1/2-x4
_cell_length_a     10.0576(8)
_cell_length_b     10.0576(8)
_cell_length_c     2.5862(8)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     120
_cell_volume     226.56(7)
_cell_formula_units_Z     3
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     ?
_cell_measurement_theta_max     ?
_cell_measurement_temperature     ?

_cell_modulation_dimension     1
_cell_subsystems_number     2

loop_
    _cell_subsystem_code
    _cell_subsystem_description
    _cell_subsystem_matrix_W_1_1
    _cell_subsystem_matrix_W_1_2
    _cell_subsystem_matrix_W_1_3
    _cell_subsystem_matrix_W_1_4
    _cell_subsystem_matrix_W_2_1
    _cell_subsystem_matrix_W_2_2
    _cell_subsystem_matrix_W_2_3
    _cell_subsystem_matrix_W_2_4
    _cell_subsystem_matrix_W_3_1
    _cell_subsystem_matrix_W_3_2
    _cell_subsystem_matrix_W_3_3
    _cell_subsystem_matrix_W_3_4
    _cell_subsystem_matrix_W_4_1
    _cell_subsystem_matrix_W_4_2
    _cell_subsystem_matrix_W_4_3
    _cell_subsystem_matrix_W_4_4
    1 '1-st subsystem' 
                       1 0 0 0
                       0 1 0 0
                       0 0 1 0
                       0 0 0 1
    2 '2-nd subsystem' 
                       1 0 0 0
                       0 1 0 0
                       0 0 0 1
                       0 0 1 0

loop_
    _cell_wave_vector_seq_id
    _cell_wave_vector_x
    _cell_wave_vector_y
    _cell_wave_vector_z
    1 0.00000 0.00000 0.5585(5)

_exptl_crystal_type_of_structure  comp
_exptl_crystal_description     ?
_exptl_crystal_colour     ?
_exptl_crystal_size_max     ?
_exptl_crystal_size_mid     ?
_exptl_crystal_size_min     ?
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     6.575
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     389
_exptl_absorpt_coefficient_mu     19.776
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     1.000
_exptl_absorpt_correction_T_max     1.000
_exptl_special_details     ?
_diffrn_ambient_temperature     293
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_source     ?
_diffrn_radiation_monochromator     ?
_diffrn_measurement_device_type     ?
_diffrn_measurement_method     ?
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     ?
_diffrn_reflns_av_R_equivalents     ?
_diffrn_reflns_av_unetI/netI     ?
_diffrn_reflns_theta_min     ?
_diffrn_reflns_theta_max     ?
_diffrn_reflns_theta_full     ?
_diffrn_measured_fraction_theta_max     ?
_diffrn_measured_fraction_theta_full     ?
_diffrn_reflns_limit_h_min     ?
_diffrn_reflns_limit_h_max     ?
_diffrn_reflns_limit_k_min     ?
_diffrn_reflns_limit_k_max     ?
_diffrn_reflns_limit_l_min     ?
_diffrn_reflns_limit_l_max     ?
_diffrn_reflns_reduction_process     ?
_diffrn_reflns_limit_index_m_1_max     ?
_diffrn_reflns_limit_index_m_1_min     ?
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?

_reflns_number_total     1955
_reflns_number_gt     1127
_reflns_threshold_expression     'I>3\s(I)'
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_all     0.0379
_refine_ls_R_factor_gt     0.0379
_refine_ls_wR_factor_gt     0.0481
_refine_ls_wR_factor_ref     0.0481
_refine_ls_goodness_of_fit_ref     1.26
_refine_ls_restrained_S_all     ?
_refine_ls_number_reflns     1127
_refine_ls_number_parameters     53
_refine_ls_number_restraints     ?
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme     sigma
_refine_ls_weighting_details     'w=1/(\s^2^(F)+0.000625F^2^)'
_refine_ls_shift/su_max     0.0002
_refine_ls_shift/su_mean     0.0001
_refine_diff_density_max     2.01
_refine_diff_density_min     -2.54
_refine_ls_extinction_method     'none'
_refine_ls_extinction_coef     ?

loop_
_reflns_class_code
_reflns_class_description
_reflns_class_number_total
_reflns_class_R_factor_gt
Main 'Main reflections'      415 0.0314
Sat1 '1st-order satellites'  529 0.0442
Sat2 '2nd-order satellites'  183 0.0662

loop_
    _atom_type_symbol
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    Ba -0.324 2.282 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
    Ni 0.339 1.112 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
    Rh -1.118 0.919 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
    O 0.011 0.006 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
_computing_data_collection     ?
_computing_cell_refinement     ?
_computing_data_reduction     ?
_computing_structure_solution     ?
_computing_structure_refinement     '(Jana2000; Petricek and Dusek, 2000)'
_computing_molecular_graphics     ?
_computing_publication_material     '(Jana2000; Petricek and Dusek, 2000)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_subsystem_code
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags_posn
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    O  O   1 0.1513(5) 0 0.5  0.039(3)  Uani d . 1 . .
    Rh Rh  1 0         0 0    0.0145(4) Uani d . 1 . .
    Ni Ni  1 0         0 0    0.034(2)  Uani d . 1 . .
    Ba Ba1 2 0.6483(4) 0 0.25 0.0104(4) Uani d . 1 . .
    Ba Ba2 2 0.6721(2) 0 0.25 0.0169(5) Uani d . 1 . .
loop_
    _atom_site_aniso_label
    _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
    _atom_site_aniso_type_symbol
    O 0.037(3) 0.064(6) 0.024(2) 0.032(3) 0.0070(15) 0.014(3) O
    Rh 0.0066(2) 0.0066(2) 0.0304(10) 0.00331(12) 0 0 Rh
    Ni 0.024(2) 0.024(2) 0.053(5) 0.0122(10) 0 0 Ni
    Ba1 0.0072(4) 0.0081(5) 0.0160(9) 0.0041(3) -0.0005(2) -0.0010(4) Ba
    Ba2 0.0111(9) 0.0186(5) 0.0236(7) 0.0093(3) 0.00620(14) 0.0124(3) Ba
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 0.00000 0.00000 0.55850
    2 0.00000 0.00000 1.11700

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
    Ox1   O   x 1
    Oy1   O   y 1
    Oz1   O   z 1
    Ox2   O   x 2
    Oy2   O   y 2
    Oz2   O   z 2
    Rhx1  Rh  x 1
    Rhy1  Rh  y 1
    Rhz1  Rh  z 1
    Rhx2  Rh  x 2
    Rhy2  Rh  y 2
    Rhz2  Rh  z 2
    Ba2x1 Ba2 x 1
    Ba2y1 Ba2 y 1
    Ba2z1 Ba2 z 1

loop_
    _atom_site_displace_Fourier_param_id
    _atom_site_displace_Fourier_param_cos
    _atom_site_displace_Fourier_param_sin
    Ox1   -0.0016(4) 0.0092(7)
    Oy1   -0.0033(9) 0
    Oz1   -0.012(2) 0
    Ox2   0.0031(7) 0.0009(4)
    Oy2   0 0.0017(8)
    Oz2   0 0.0153(17)
    Rhx1  0 0
    Rhy1  0 0
    Rhz1  0 0.0164(7)
    Rhx2  0 0
    Rhy2  0 0
    Rhz2  0 -0.0221(8)
    Ba2x1 0.0063(9) -0.00084(19)
    Ba2y1 0 -0.0017(4)
    Ba2z1 0 0.0005(5)

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
    OU111  O  U11 1
    OU221  O  U22 1
    OU331  O  U33 1
    OU121  O  U12 1
    OU131  O  U13 1
    OU231  O  U23 1
    OU112  O  U11 2
    OU222  O  U22 2
    OU332  O  U33 2
    OU122  O  U12 2
    OU132  O  U13 2
    OU232  O  U23 2
    RhU111 Rh U11 1
    RhU221 Rh U22 1
    RhU331 Rh U33 1
    RhU121 Rh U12 1
    RhU131 Rh U13 1
    RhU231 Rh U23 1
    RhU112 Rh U11 2
    RhU222 Rh U22 2
    RhU332 Rh U33 2
    RhU122 Rh U12 2
    RhU132 Rh U13 2
    RhU232 Rh U23 2

loop_
    _atom_site_U_Fourier_param_id
    _atom_site_U_Fourier_param_cos
    _atom_site_U_Fourier_param_sin
    OU111  0.008(3) -0.039(4)
    OU221  0 -0.067(8)
    OU331  0 -0.011(4)
    OU121  0.008(3) -0.034(4)
    OU131  0.013(2) -0.012(2)
    OU231  0 -0.023(4)
    OU112  -0.023(3) -0.009(3)
    OU222  -0.032(5) 0
    OU332  0.006(4) 0
    OU122  -0.016(2) -0.009(3)
    OU132  -0.0081(18) -0.0074(19)
    OU232  -0.016(4) 0
    RhU111 0.0021(5) 0
    RhU221 0.0021(5) 0
    RhU331 -0.0258(15) 0
    RhU121 0.0010(3) 0
    RhU131 0 0
    RhU231 0 0
    RhU112 -0.0037(7) 0
    RhU222 -0.0037(7) 0
    RhU332 0.0151(15) 0
    RhU122 -0.0018(3) 0
    RhU132 0 0
    RhU232 0 0

loop_
    _atom_site_displace_special_func_atom_site_label
    _atom_site_displace_special_func_sawtooth_ax
    _atom_site_displace_special_func_sawtooth_ay
    _atom_site_displace_special_func_sawtooth_az
    _atom_site_displace_special_func_sawtooth_c
    _atom_site_displace_special_func_sawtooth_w
    O 0 0 -0.1449 0.25 0.5
    Rh 0 0 -0.1112 0 0.4415
    Ni 0 0 -0.0175 0.25 0.0585

loop_
    _atom_site_occ_special_func_atom_site_label
    _atom_site_occ_special_func_crenel_c
    _atom_site_occ_special_func_crenel_w
    Ba1 0 0.1047
    Ba2 0.5 0.2286

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_publ_flag
    _geom_bond_distance_max
    _geom_bond_distance_min
    _geom_bond_distance_av
    O O . 1_554 yes 3.07(2) 3.065(19) 3.07(2)
    O O . 1_556 yes 3.07(2) 3.065(19) 3.07(2)
    O O . 2_555 yes 2.77(6) 2.20(4) 2.64(6)
    O O . 26_544 yes 3.45(5) 3.09(6) 3.23(6)
    O O . 26_545 yes 3.53(5) 3.46(6) 3.49(6)
    O O . 8_555 yes 3.00(3) 2.87(2) 2.96(3)
    O O . 8_557 yes 3.00(3) 2.89(3) 2.96(3)
    O O . 4_555 yes 2.77(5) 2.20(3) 2.64(6)
    O O . 16_554 yes 3.55(6) 3.46(5) 3.49(5)
    O O . 16_555 yes 3.43(4) 3.09(6) 3.22(6)
    O O . 10_555 yes 3.00(4) 2.87(3) 2.96(3)
    O O . 10_557 yes 3.00(4) 2.88(3) 2.96(3)
    O Rh . . yes 2.07(4) 1.71(2) 1.99(3)
    O Rh . 3_556 yes 2.07(4) 1.74(2) 2.00(3)
    O Ni . 7_555 yes 2.12(3) 1.99(2) 2.05(2)
    O Ni . 7_556 yes 2.12(3) 1.957(19) 2.04(2)
    O Ba1 . 13_455 yes 2.92(3) 2.911(14) 17.48(13)
    O Ba1 . 25_446 yes 2.92(3) 2.911(14) 17.48(13)
    O Ba1 . 7_656 yes 2.67(2) 2.66(3) 29.3(3)
    O Ba1 . 26_546 yes 2.78(3) 2.756(14) 16.61(12)
    O Ba1 . 32_556 yes 2.84(3) 2.72(3) 16.68(16)
    O Ba1 . 32_557 yes 3.42(3) 3.20(3) 19.85(17)
    O Ba1 . 16_555 yes 2.78(3) 2.756(15) 16.61(13)
    O Ba1 . 22_445 yes 3.42(3) 3.20(3) 19.81(18)
    O Ba1 . 22_446 yes 2.80(3) 2.73(3) 11.04(11)
    O Ba1 . 22_447 yes 2.84(3) 2.80(3) 8.45(8)
    O Ba2 . 13_456 yes 4.884(18) 2.92(3) 65.1(4)
    O Ba2 . 25_445 yes 4.879(19) 2.92(3) 63.5(4)
    O Ba2 . 7_655 yes 3.24(3) 2.93(3) 30.4(3)
    O Ba2 . 7_656 yes 2.94(3) 2.93(3) 11.73(13)
    O Ba2 . 7_657 yes 3.25(3) 2.93(3) 39.2(4)
    O Ba2 . 2_545 yes 2.94(2) 2.83(3) 11.54(10)
    O Ba2 . 2_546 yes 2.97(2) 2.79(4) 28.5(3)
    O Ba2 . 26_545 yes 4.92(2) 2.87(3) 63.4(6)
    O Ba2 . 32_555 yes 6.75(2) 3.49(3) 98.3(4)
    O Ba2 . 32_556 yes 2.72(3) 2.52(3) 34.4(5)
    O Ba2 . 4_665 yes 2.97(2) 2.84(3) 11.61(10)
    O Ba2 . 4_666 yes 2.95(2) 2.79(4) 28.4(3)
    O Ba2 . 16_556 yes 4.92(2) 2.88(4) 65.3(6)
    O Ba2 . 22_446 yes 2.72(3) 2.51(4) 34.4(5)
    Rh Rh . 3_554 yes 2.652(14) 2.4663(17) 2.548(11)
    Rh Rh . 3_556 yes 2.652(14) 2.4663(17) 2.548(11)
    Rh Ni . 1_554 yes 2.769(11) 2.633(9) 2.703(10)
    Rh Ni . 7_556 yes 2.769(11) 2.633(9) 2.703(10)
    Rh Ba1 . 13_455 yes 3.4295(18) 3.384(3) 20.442(13)
    Rh Ba1 . 31_546 yes 3.4295(18) 3.384(3) 20.442(13)
    Rh Ba1 . 14_445 yes 3.4295(18) 3.384(3) 20.442(13)
    Rh Ba1 . 32_556 yes 3.4295(18) 3.384(3) 20.442(13)
    Rh Ba1 . 16_555 yes 3.430(4) 3.384(5) 20.44(3)
    Rh Ba1 . 34_446 yes 3.430(4) 3.384(5) 20.44(3)
    Rh Ba2 . 1_455 yes 3.57(2) 3.47(3) 14.08(11)
    Rh Ba2 . 1_456 yes 3.70(2) 3.45(4) 35.2(3)
    Rh Ba2 . 25_445 yes 3.47(2) 3.346(12) 44.6(2)
    Rh Ba2 . 7_655 yes 3.70(2) 3.45(4) 35.2(3)
    Rh Ba2 . 7_656 yes 3.57(2) 3.47(3) 14.08(11)
    Rh Ba2 . 19_556 yes 3.47(2) 3.346(12) 44.6(2)
    Rh Ba2 . 2_545 yes 3.57(2) 3.47(3) 14.08(11)
    Rh Ba2 . 2_546 yes 3.70(2) 3.45(4) 35.2(3)
    Rh Ba2 . 26_545 yes 3.47(2) 3.346(12) 44.6(2)
    Rh Ba2 . 8_565 yes 3.70(2) 3.45(4) 35.2(3)
    Rh Ba2 . 8_566 yes 3.57(2) 3.47(3) 14.08(11)
    Rh Ba2 . 20_456 yes 3.47(2) 3.346(12) 44.6(2)
    Rh Ba2 . 4_665 yes 3.574(17) 3.47(2) 14.08(8)
    Rh Ba2 . 4_666 yes 3.697(16) 3.45(3) 35.2(2)
    Rh Ba2 . 28_555 yes 3.47(5) 3.35(3) 44.6(5)
    Rh Ba2 . 10_445 yes 3.697(16) 3.45(3) 35.2(2)
    Rh Ba2 . 10_446 yes 3.574(17) 3.47(2) 14.08(8)
    Rh Ba2 . 22_446 yes 3.47(5) 3.35(3) 44.6(5)

data_modulated_layer

_chemical_name_common     ?
_chemical_formula_moiety     ?
_chemical_formula_sum     'Ba1 Ni0.105 O2.686 Rh0.791'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac     ?
_chemical_formula_weight     267.9
_chemical_melting_point     ?
_space_group_crystal_system     trigonal
_space_group_ssg_name     'X-3c1(00\g)000'
loop_
    _space_group_symop_ssg_id
    _space_group_symop_ssg_operation_algebraic
    1 x1,x2,x3,x4
    2 -x2,x1-x2,x3,x4
    3 -x2,-x1,1/2+x3,x4
    4 -x1+x2,-x1,x3,x4
    5 x1,x1-x2,1/2+x3,x4
    6 -x1+x2,x2,1/2+x3,x4
    7 -x1,-x2,-x3,-x4
    8 x2,-x1+x2,-x3,-x4
    9 x2,x1,1/2-x3,-x4
    10 x1-x2,x1,-x3,-x4
    11 -x1,-x1+x2,1/2-x3,-x4
    12 x1-x2,-x2,1/2-x3,-x4
    13 1/3+x1,2/3+x2,x3,1/3+x4
    14 1/3-x2,2/3+x1-x2,x3,1/3+x4
    15 1/3-x2,2/3-x1,1/2+x3,1/3+x4
    16 1/3-x1+x2,2/3-x1,x3,1/3+x4
    17 1/3+x1,2/3+x1-x2,1/2+x3,1/3+x4
    18 1/3-x1+x2,2/3+x2,1/2+x3,1/3+x4
    19 1/3-x1,2/3-x2,-x3,1/3-x4
    20 1/3+x2,2/3-x1+x2,-x3,1/3-x4
    21 1/3+x2,2/3+x1,1/2-x3,1/3-x4
    22 1/3+x1-x2,2/3+x1,-x3,1/3-x4
    23 1/3-x1,2/3-x1+x2,1/2-x3,1/3-x4
    24 1/3+x1-x2,2/3-x2,1/2-x3,1/3-x4
    25 2/3+x1,1/3+x2,x3,2/3+x4
    26 2/3-x2,1/3+x1-x2,x3,2/3+x4
    27 2/3-x2,1/3-x1,1/2+x3,2/3+x4
    28 2/3-x1+x2,1/3-x1,x3,2/3+x4
    29 2/3+x1,1/3+x1-x2,1/2+x3,2/3+x4
    30 2/3-x1+x2,1/3+x2,1/2+x3,2/3+x4
    31 2/3-x1,1/3-x2,-x3,2/3-x4
    32 2/3+x2,1/3-x1+x2,-x3,2/3-x4
    33 2/3+x2,1/3+x1,1/2-x3,2/3-x4
    34 2/3+x1-x2,1/3+x1,-x3,2/3-x4
    35 2/3-x1,1/3-x1+x2,1/2-x3,2/3-x4
    36 2/3+x1-x2,1/3-x2,1/2-x3,2/3-x4
_cell_length_a     10.0576(8)
_cell_length_b     10.0576(8)
_cell_length_c     4.6306(7)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     120
_cell_volume     405.65(8)
_cell_formula_units_Z     6
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     ?
_cell_measurement_theta_max     ?
_cell_measurement_temperature     ?

_cell_modulation_dimension     1
loop_
    _cell_wave_vector_seq_id
    _cell_wave_vector_x
    _cell_wave_vector_y
    _cell_wave_vector_z
    1 0.00000 0.00000 0.2095(7)

_exptl_crystal_type_of_structure  mod
_exptl_crystal_description     ?
_exptl_crystal_colour     ?
_exptl_crystal_size_max     ?
_exptl_crystal_size_mid     ?
_exptl_crystal_size_min     ?
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     6.5771
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     696
_exptl_absorpt_coefficient_mu     19.78
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     1.000
_exptl_absorpt_correction_T_max     1.000
_exptl_special_details     ?
_diffrn_ambient_temperature     293
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_source     ?
_diffrn_radiation_monochromator     ?
_diffrn_measurement_device_type     ?
_diffrn_measurement_method     ?
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     ?
_diffrn_reflns_av_R_equivalents     ?
_diffrn_reflns_av_unetI/netI     ?
_diffrn_reflns_theta_min     ?
_diffrn_reflns_theta_max     ?
_diffrn_reflns_theta_full     ?
_diffrn_measured_fraction_theta_max     ?
_diffrn_measured_fraction_theta_full     ?
_diffrn_reflns_limit_h_min     ?
_diffrn_reflns_limit_h_max     ?
_diffrn_reflns_limit_k_min     ?
_diffrn_reflns_limit_k_max     ?
_diffrn_reflns_limit_l_min     ?
_diffrn_reflns_limit_l_max     ?
_diffrn_reflns_reduction_process     ?
_diffrn_reflns_limit_index_m_1_max     ?
_diffrn_reflns_limit_index_m_1_min     ?
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?

_reflns_number_total     2495
_reflns_number_gt     1195
_reflns_threshold_expression     'I>3\s(I)'
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_all     0.0382
_refine_ls_R_factor_gt     0.0382
_refine_ls_wR_factor_gt     0.0504
_refine_ls_wR_factor_ref     0.0504
_refine_ls_goodness_of_fit_ref     1.31
_refine_ls_restrained_S_all     ?
_refine_ls_number_reflns     1195
_refine_ls_number_parameters     53
_refine_ls_number_restraints     ?
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme     sigma
_refine_ls_weighting_details     'w=1/(\s^2^(F)+0.000625F^2^)'
_refine_ls_shift/su_max     0.0003
_refine_ls_shift/su_mean     0.0001
_refine_diff_density_max     1.85
_refine_diff_density_min     -2.38
_refine_ls_extinction_method     'none'
_refine_ls_extinction_coef     ?

loop_
_reflns_class_code
_reflns_class_description
_reflns_class_number_total
_reflns_class_R_factor_gt
Main 'Main reflections'      254 0.0274
Sat1 '1st-order satellites'  657 0.0415
Sat2 '2nd-order satellites'  284 0.0605

loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags_posn
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    O O 0.1521(5) 0 0.25 0.037(3) Uani d . 1 . .
    Rh Rh 0 0 0 0.0166(4) Uani d . 1 . .
    Ni Ni 0 0 0.25 0.032(4) Uani d . 1 . .
    Ba Ba1 0.6467(8) 0 0.25 0.0083(6) Uani d . 1 . .
    Ba Ba2 0.67341(18) 0 0.25 0.0171(8) Uani d . 1 . .

loop_
    _atom_site_aniso_label
    _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
    _atom_site_aniso_type_symbol
    O 0.032(2) 0.059(5) 0.028(3) 0.030(2) 0.0056(14) 0.011(3) O
    Rh 0.0091(4) 0.0091(4) 0.0317(9) 0.0046(2) 0 0 Rh
    Ni 0.002(4) 0.002(4) 0.091(10) 0.0010(18) 0 0 Ni
    Ba1 0.0060(8) 0.0068(7) 0.0125(9) 0.0034(4) -0.0017(3) -0.0033(5) Ba
    Ba2 0.0124(9) 0.0159(14) 0.0241(7) 0.0079(7) 0.00579(14) 0.0116(3) Ba

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 0.00000 0.00000 0.20950
    2 0.00000 0.00000 0.41900
    
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
    Ox1   O   x 1
    Oy1   O   y 1
    Oz1   O   z 1
    Ox2   O   x 2
    Oy2   O   y 2
    Oz2   O   z 2
    Rhx1  Rh  x 1
    Rhy1  Rh  y 1
    Rhz1  Rh  z 1
    Rhx2  Rh  x 2
    Rhy2  Rh  y 2
    Rhz2  Rh  z 2
    Ba2x1 Ba2 x 1
    Ba2y1 Ba2 y 1
    Ba2z1 Ba2 z 1

loop_
    _atom_site_displace_Fourier_param_id
    _atom_site_displace_Fourier_param_cos
    _atom_site_displace_Fourier_param_sin
    Ox1   0.0073(5) 0.0007(3)
    Oy1   0 0.0014(5)
    Oz1   0 0.0028(10)
    Ox2   -0.0028(7) -0.0004(4)
    Oy2   0 -0.0009(7)
    Oz2   0 -0.0078(15)
    Rhx1  0 0
    Rhy1  0 0
    Rhz1  0 0.0078(3)
    Rhx2  0 0
    Rhy2  0 0
    Rhz2  0 -0.0154(7)
    Ba2x1 -0.0031(8) 0.0010(4)
    Ba2y1 0 0.0020(8)
    Ba2z1 0 -0.0038(14)

loop_
    _atom_site_U_Fourier_param_id
    _atom_site_U_Fourier_param_cos
    _atom_site_U_Fourier_param_sin
    OU111  -0.027(3) -0.0018(15)
    OU221  -0.053(5) 0
    OU331  -0.018(4) 0
    OU121  -0.027(3) -0.0018(15)
    OU131  -0.0078(17) -0.0075(14)
    OU231  -0.016(3) 0
    OU112  0.018(2) 0.004(2)
    OU222  0.031(4) 0
    OU332  0.004(4) 0
    OU122  0.015(2) 0.004(2)
    OU132  0.0072(16) 0.0067(19)
    OU232  0.014(3) 0
    RhU111 -0.0027(6) 0
    RhU221 -0.0027(6) 0
    RhU331 -0.0262(12) 0
    RhU121 -0.0014(3) 0
    RhU131 0 0
    RhU231 0 0
    RhU112 0.0022(7) 0
    RhU222 0.0022(7) 0
    RhU332 0.0249(9) 0
    RhU122 0.0011(4) 0
    RhU132 0 0
    RhU232 0 0

loop_
    _atom_site_displace_special_func_atom_site_label
    _atom_site_displace_special_func_sawtooth_ax
    _atom_site_displace_special_func_sawtooth_ay
    _atom_site_displace_special_func_sawtooth_az
    _atom_site_displace_special_func_sawtooth_c
    _atom_site_displace_special_func_sawtooth_w
    O 0 0 0.1691 0 0.8953
    Rh 0 0 0.1557 0 0.7905
    Ni 0 0 0.0206 0.5 0.1047

loop_
    _atom_site_occ_special_func_atom_site_label
    _atom_site_occ_special_func_crenel_c
    _atom_site_occ_special_func_crenel_w
    Ba1 0.5 0.1047
    Ba2 0 0.2286

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