#------------------------------------------------------------------------------
#$Date: 2022-12-21 18:15:57 +0200 (Wed, 21 Dec 2022) $
#$Revision: 279981 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/81/1568155.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1568155
loop_
_publ_author_name
'Zhou, Xiuquan'
'Kolluru, Venkata Surya Chaitanya'
'Xu, Wenqian'
'Wang, Luqing'
'Chang, Tieyan'
'Chen, Yu-Sheng'
'Yu, Lei'
'Wen, Jianguo'
'Chan, Maria K. Y.'
'Chung, Duck Young'
'Kanatzidis, Mercouri G.'
_publ_section_title
;
 Discovery of chalcogenides structures and compositions using mixed fluxes
;
_journal_issue                   7938
_journal_name_full               Nature
_journal_page_first              72
_journal_page_last               77
_journal_paper_doi               10.1038/s41586-022-05307-7
_journal_volume                  612
_journal_year                    2022
_chemical_formula_moiety         'Ba2 Cu2 Na0.55 O2 Se2'
_chemical_formula_sum            'Ba2 Cu2 Na0.55 O2 Se2'
_chemical_formula_weight         604.21
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_audit_contact_author_name
;
;
_audit_creation_date             2021-08-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.2049(6)
_cell_length_b                   4.2049(6)
_cell_length_c                   19.231(4)
_cell_measurement_reflns_used    1078
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      58.2
_cell_measurement_theta_min      8.5
_cell_volume                     340.03(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            245
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.111
_diffrn_reflns_theta_min         4.239
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    28.238
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    5.901
_exptl_crystal_description       plate
_exptl_crystal_F_000             520
_refine_diff_density_max         1.265
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.258
_refine_ls_extinction_coef       0.0000(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.712
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.712
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          1.043
_refine_ls_shift/su_mean         0.065
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0155P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0398
_refine_ls_wR_factor_ref         0.0403
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                121
_reflns_number_total             174
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            XXII_Ba2Cu2Na0.55O2Se2.cif
_cod_data_source_block           XXII
_cod_original_cell_volume        340.03(12)
_cod_database_code               1568155
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba01 Ba 1.000000 1.000000 0.59432(7) 0.0143(4) Uani 1 8 d S T P . .
Se02 Se 0.500000 0.500000 0.67592(11) 0.0100(5) Uani 1 8 d S T P . .
Cu03 Cu 0.500000 0.000000 0.750000 0.0230(6) Uani 1 8 d S T P . .
Na00 Na 0.500000 0.500000 0.500000 0.012(7) Uani 0.55(4) 16 d S T P . .
O005 O 0.500000 1.000000 0.500000 0.027(4) Uani 1 8 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Se02 Ba01 Se02 77.42(4) 1_665 1_565
Se02 Ba01 Se02 124.35(9) 1_565 1_655
Se02 Ba01 Se02 77.42(4) 1_665 1_655
Se02 Ba01 Se02 77.42(4) 1_565 .
Se02 Ba01 Se02 124.35(9) 1_665 .
Se02 Ba01 Se02 77.42(4) 1_655 .
Se02 Ba01 Na00 104.068(16) 1_665 1_565
Se02 Ba01 Na00 104.068(17) 1_565 1_665
Se02 Ba01 Na00 59.21(3) 1_655 1_655
Se02 Ba01 Na00 176.44(6) 1_655 1_565
Se02 Ba01 Na00 104.068(16) . 1_565
Se02 Ba01 Na00 104.068(16) 1_665 1_655
Se02 Ba01 Na00 176.44(6) 1_665 .
Se02 Ba01 Na00 176.44(6) . 1_665
Se02 Ba01 Na00 104.068(16) 1_565 .
Se02 Ba01 Na00 104.068(16) . 1_655
Se02 Ba01 Na00 104.068(16) 1_655 .
Se02 Ba01 Na00 176.44(6) 1_565 1_655
Se02 Ba01 Na00 59.21(3) 1_665 1_665
Se02 Ba01 Na00 59.21(3) 1_565 1_565
Se02 Ba01 Na00 104.068(17) 1_655 1_665
Se02 Ba01 Na00 59.21(3) . .
Na00 Ba01 Na00 117.23(4) 1_565 1_655
Na00 Ba01 Na00 74.263(19) . 1_655
Na00 Ba01 Na00 117.23(4) . 1_665
Na00 Ba01 Na00 74.263(19) 1_665 1_565
Na00 Ba01 Na00 74.263(19) . 1_565
Na00 Ba01 Na00 74.263(19) 1_665 1_655
O005 Ba01 Se02 141.11(2) 3_765 1_655
O005 Ba01 Se02 141.11(2) . 1_665
O005 Ba01 Se02 141.11(2) 1_655 1_565
O005 Ba01 Se02 80.29(3) 1_655 1_655
O005 Ba01 Se02 141.11(2) 3_755 1_565
O005 Ba01 Se02 80.29(3) . 1_565
O005 Ba01 Se02 80.29(3) . .
O005 Ba01 Se02 141.11(2) 3_755 1_665
O005 Ba01 Se02 141.11(2) 3_765 .
O005 Ba01 Se02 80.29(3) 3_755 .
O005 Ba01 Se02 80.29(3) 1_655 1_665
O005 Ba01 Se02 141.11(2) 1_655 .
O005 Ba01 Se02 80.29(3) 3_765 1_665
O005 Ba01 Se02 80.29(3) 3_755 1_655
O005 Ba01 Se02 141.11(2) . 1_655
O005 Ba01 Se02 80.29(3) 3_765 1_565
O005 Ba01 Na00 96.71(4) . 1_665
O005 Ba01 Na00 37.132(9) 1_655 1_665
O005 Ba01 Na00 37.132(10) . 1_565
O005 Ba01 Na00 96.71(4) 3_765 .
O005 Ba01 Na00 96.71(4) . 1_655
O005 Ba01 Na00 96.71(4) 3_755 1_665
O005 Ba01 Na00 96.71(4) 3_755 1_565
O005 Ba01 Na00 37.132(9) 3_765 1_665
O005 Ba01 Na00 37.132(9) 3_755 1_655
O005 Ba01 Na00 96.71(4) 1_655 1_565
O005 Ba01 Na00 96.71(4) 3_765 1_655
O005 Ba01 Na00 96.71(4) 1_655 .
O005 Ba01 Na00 37.132(10) 3_765 1_565
O005 Ba01 Na00 37.132(9) 1_655 1_655
O005 Ba01 Na00 37.132(9) . .
O005 Ba01 Na00 37.132(9) 3_755 .
O005 Ba01 O005 64.74(2) 3_755 1_655
O005 Ba01 O005 64.74(3) . 3_765
O005 Ba01 O005 98.43(5) . 1_655
O005 Ba01 O005 98.43(5) 3_755 3_765
O005 Ba01 O005 64.74(3) 3_755 .
O005 Ba01 O005 64.74(3) 3_765 1_655
Ba01 Se02 Ba01 77.42(4) 1_445 1_455
Ba01 Se02 Ba01 77.42(4) 1_445 1_545
Ba01 Se02 Ba01 124.35(9) 1_545 1_455
Ba01 Se02 Ba01 77.42(4) 1_455 .
Ba01 Se02 Ba01 77.42(4) 1_545 .
Ba01 Se02 Ba01 124.35(9) 1_445 .
Ba01 Se02 Na00 62.18(4) 1_445 .
Ba01 Se02 Na00 62.18(4) 1_455 .
Ba01 Se02 Na00 62.18(4) . .
Ba01 Se02 Na00 62.18(4) 1_545 .
Cu03 Se02 Ba01 75.175(19) 1_565 .
Cu03 Se02 Ba01 75.175(19) 25_656 .
Cu03 Se02 Ba01 141.217(14) 25_556 1_545
Cu03 Se02 Ba01 141.217(14) 25_656 1_455
Cu03 Se02 Ba01 141.217(13) . .
Cu03 Se02 Ba01 141.217(14) 25_656 1_445
Cu03 Se02 Ba01 75.175(19) 25_656 1_545
Cu03 Se02 Ba01 141.217(14) . 1_455
Cu03 Se02 Ba01 75.175(19) . 1_545
Cu03 Se02 Ba01 141.217(14) 1_565 1_545
Cu03 Se02 Ba01 75.175(19) 25_556 1_445
Cu03 Se02 Ba01 75.175(19) 25_556 1_455
Cu03 Se02 Ba01 75.175(19) 1_565 1_455
Cu03 Se02 Ba01 75.175(19) . 1_445
Cu03 Se02 Ba01 141.217(13) 25_556 .
Cu03 Se02 Ba01 141.217(14) 1_565 1_445
Cu03 Se02 Cu03 71.66(4) 25_556 .
Cu03 Se02 Cu03 71.66(4) 1_565 25_556
Cu03 Se02 Cu03 71.66(4) 25_656 1_565
Cu03 Se02 Cu03 111.75(8) 1_565 .
Cu03 Se02 Cu03 71.66(4) 25_656 .
Cu03 Se02 Cu03 111.75(8) 25_656 25_556
Cu03 Se02 Na00 124.12(4) 25_656 .
Cu03 Se02 Na00 124.12(4) 1_565 .
Cu03 Se02 Na00 124.12(4) . .
Cu03 Se02 Na00 124.12(4) 25_556 .
Ba01 Cu03 Ba01 70.16(3) 1_445 1_545
Ba01 Cu03 Ba01 132.046(18) 25_666 1_445
Ba01 Cu03 Ba01 132.046(18) 1_545 25_656
Ba01 Cu03 Ba01 132.046(18) 1_445 25_656
Ba01 Cu03 Ba01 132.046(18) 25_666 1_545
Ba01 Cu03 Ba01 70.16(3) 25_666 25_656
Se02 Cu03 Ba01 159.20(4) 25_656 1_445
Se02 Cu03 Ba01 62.67(3) . 1_545
Se02 Cu03 Ba01 159.20(4) 1_545 25_666
Se02 Cu03 Ba01 62.67(3) 25_556 25_666
Se02 Cu03 Ba01 159.20(4) 25_556 1_545
Se02 Cu03 Ba01 62.67(3) 1_545 1_445
Se02 Cu03 Ba01 62.67(3) 25_656 25_656
Se02 Cu03 Ba01 62.67(3) 25_656 25_666
Se02 Cu03 Ba01 89.04(4) . 25_666
Se02 Cu03 Ba01 89.04(4) 25_656 1_545
Se02 Cu03 Ba01 62.67(3) 25_556 25_656
Se02 Cu03 Ba01 159.20(4) . 25_656
Se02 Cu03 Ba01 62.67(3) . 1_445
Se02 Cu03 Ba01 89.04(4) 1_545 25_656
Se02 Cu03 Ba01 62.67(3) 1_545 1_545
Se02 Cu03 Ba01 89.04(4) 25_556 1_445
Se02 Cu03 Se02 108.34(4) . 25_656
Se02 Cu03 Se02 111.75(8) . 1_545
Se02 Cu03 Se02 111.75(8) 25_656 25_556
Se02 Cu03 Se02 108.34(4) 1_545 25_556
Se02 Cu03 Se02 108.34(4) . 25_556
Se02 Cu03 Se02 108.34(4) 25_656 1_545
Se02 Cu03 Cu03 125.829(19) 1_545 25_656
Se02 Cu03 Cu03 54.171(19) 25_556 25_556
Se02 Cu03 Cu03 54.171(19) 25_656 25_656
Se02 Cu03 Cu03 54.171(19) 1_545 25_546
Se02 Cu03 Cu03 54.171(19) 1_545 25_646
Se02 Cu03 Cu03 54.171(19) . 25_556
Se02 Cu03 Cu03 125.829(19) 1_545 25_556
Se02 Cu03 Cu03 54.171(19) . 25_656
Se02 Cu03 Cu03 125.829(19) 25_556 25_656
Se02 Cu03 Cu03 54.171(19) 25_556 25_546
Se02 Cu03 Cu03 125.829(19) . 25_546
Se02 Cu03 Cu03 125.829(19) . 25_646
Se02 Cu03 Cu03 125.829(19) 25_656 25_546
Se02 Cu03 Cu03 125.829(19) 25_556 25_646
Se02 Cu03 Cu03 125.829(19) 25_656 25_556
Se02 Cu03 Cu03 54.171(19) 25_656 25_646
Cu03 Cu03 Ba01 66.023(9) 25_656 25_666
Cu03 Cu03 Ba01 66.023(9) 25_546 25_656
Cu03 Cu03 Ba01 66.023(9) 25_546 1_445
Cu03 Cu03 Ba01 113.977(9) 25_656 25_656
Cu03 Cu03 Ba01 66.023(9) 25_646 25_656
Cu03 Cu03 Ba01 113.977(9) 25_656 1_445
Cu03 Cu03 Ba01 113.977(9) 25_646 25_666
Cu03 Cu03 Ba01 113.977(9) 25_546 25_666
Cu03 Cu03 Ba01 113.977(9) 25_556 1_545
Cu03 Cu03 Ba01 113.977(9) 25_556 25_656
Cu03 Cu03 Ba01 66.023(9) 25_646 1_545
Cu03 Cu03 Ba01 66.023(9) 25_656 1_545
Cu03 Cu03 Ba01 66.023(9) 25_556 25_666
Cu03 Cu03 Ba01 66.023(9) 25_556 1_445
Cu03 Cu03 Ba01 113.977(9) 25_546 1_545
Cu03 Cu03 Ba01 113.977(9) 25_646 1_445
Cu03 Cu03 Cu03 90.0 25_656 25_646
Cu03 Cu03 Cu03 180.0 25_556 25_646
Cu03 Cu03 Cu03 90.0 25_546 25_646
Cu03 Cu03 Cu03 90.0 25_656 25_556
Cu03 Cu03 Cu03 180.0 25_656 25_546
Cu03 Cu03 Cu03 90.0 25_546 25_556
Ba01 Na00 Ba01 62.77(4) . 17_776
Ba01 Na00 Ba01 105.737(19) . 17_766
Ba01 Na00 Ba01 117.23(4) . 1_445
Ba01 Na00 Ba01 180.0 1_445 17_776
Ba01 Na00 Ba01 62.77(4) 17_766 1_545
Ba01 Na00 Ba01 105.737(19) 17_776 1_545
Ba01 Na00 Ba01 105.737(19) 1_445 17_766
Ba01 Na00 Ba01 74.263(19) 1_445 1_545
Ba01 Na00 Ba01 105.737(19) 17_666 1_545
Ba01 Na00 Ba01 117.23(4) 17_666 17_776
Ba01 Na00 Ba01 74.263(19) 17_776 17_766
Ba01 Na00 Ba01 74.263(19) 17_666 17_766
Ba01 Na00 Ba01 62.77(4) 17_666 1_445
Ba01 Na00 Ba01 180.0 . 17_666
Ba01 Na00 Ba01 74.263(19) . 1_545
Se02 Na00 Ba01 121.39(2) 17_666 1_445
Se02 Na00 Ba01 58.61(2) 17_666 17_776
Se02 Na00 Ba01 58.61(2) . .
Se02 Na00 Ba01 121.39(2) . 17_766
Se02 Na00 Ba01 121.39(2) 17_666 1_545
Se02 Na00 Ba01 58.61(2) . 1_545
Se02 Na00 Ba01 58.61(2) 17_666 17_666
Se02 Na00 Ba01 58.61(2) . 1_445
Se02 Na00 Ba01 121.39(2) . 17_776
Se02 Na00 Ba01 121.39(2) . 17_666
Se02 Na00 Ba01 121.39(2) 17_666 .
Se02 Na00 Ba01 58.61(2) 17_666 17_766
Se02 Na00 Se02 180.0 17_666 .
O005 Na00 Ba01 127.131(10) . 17_666
O005 Na00 Ba01 52.869(10) 3_755 1_545
O005 Na00 Ba01 52.869(10) 1_545 1_445
O005 Na00 Ba01 52.869(10) 1_545 17_666
O005 Na00 Ba01 127.131(10) 3_755 1_445
O005 Na00 Ba01 52.869(9) 1_545 1_545
O005 Na00 Ba01 52.868(10) 3_755 .
O005 Na00 Ba01 52.869(9) 3_755 17_766
O005 Na00 Ba01 52.868(10) . .
O005 Na00 Ba01 127.131(10) 3_655 17_776
O005 Na00 Ba01 127.131(10) . 1_545
O005 Na00 Ba01 127.131(10) . 17_766
O005 Na00 Ba01 127.131(10) 3_655 1_545
O005 Na00 Ba01 127.131(10) 1_545 17_776
O005 Na00 Ba01 127.131(10) . 1_445
O005 Na00 Ba01 127.132(10) 1_545 .
O005 Na00 Ba01 52.869(10) . 17_776
O005 Na00 Ba01 52.869(10) 3_655 17_666
O005 Na00 Ba01 127.131(10) 3_655 17_766
O005 Na00 Ba01 52.869(10) 3_755 17_776
O005 Na00 Ba01 127.132(9) 3_655 .
O005 Na00 Ba01 52.869(10) 3_655 1_445
O005 Na00 Ba01 52.869(10) 1_545 17_766
O005 Na00 Ba01 127.131(10) 3_755 17_666
O005 Na00 Se02 90.0 3_655 17_666
O005 Na00 Se02 90.0 . 17_666
O005 Na00 Se02 90.0 . .
O005 Na00 Se02 90.0 3_755 17_666
O005 Na00 Se02 90.0 3_755 .
O005 Na00 Se02 90.0 1_545 17_666
O005 Na00 Se02 90.0 1_545 .
O005 Na00 Se02 90.0 3_655 .
O005 Na00 O005 90.0 3_655 1_545
O005 Na00 O005 90.0 3_655 .
O005 Na00 O005 90.0 3_755 .
O005 Na00 O005 180.0 3_755 3_655
O005 Na00 O005 180.0 1_545 .
O005 Na00 O005 90.0 3_755 1_545
Ba01 O005 Ba01 98.43(5) 17_676 17_776
Ba01 O005 Ba01 180.0 1_455 17_776
Ba01 O005 Ba01 180.0 . 17_676
Ba01 O005 Ba01 81.57(5) . 17_776
Ba01 O005 Ba01 81.57(5) 17_676 1_455
Ba01 O005 Ba01 98.43(5) . 1_455
Na00 O005 Ba01 90.0 1_565 1_455
Na00 O005 Ba01 90.0 . .
Na00 O005 Ba01 90.0 1_565 17_676
Na00 O005 Ba01 90.0 1_565 17_776
Na00 O005 Ba01 90.0 1_565 .
Na00 O005 Ba01 90.0 . 17_676
Na00 O005 Ba01 90.0 . 1_455
Na00 O005 Ba01 90.0 . 17_776
Na00 O005 Na00 180.0 1_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba01 Se02 3.3620(14) 1_665
Ba01 Se02 3.3620(14) 1_565
Ba01 Se02 3.3620(14) 1_655
Ba01 Se02 3.3620(14) .
Ba01 Na00 3.4829(8) .
Ba01 Na00 3.4829(8) 1_565
Ba01 Na00 3.4829(8) 1_655
Ba01 Na00 3.4829(8) 1_665
Ba01 O005 2.7768(10) 3_755
Ba01 O005 2.7768(10) 1_655
Ba01 O005 2.7768(10) .
Ba01 O005 2.7767(10) 3_765
Se02 Cu03 2.5397(12) .
Se02 Cu03 2.5397(12) 25_656
Se02 Cu03 2.5397(12) 25_556
Se02 Cu03 2.5397(12) 1_565
Se02 Na00 3.383(2) .
Cu03 Cu03 2.9733(4) 25_556
Cu03 Cu03 2.9733(4) 25_656
Cu03 Cu03 2.9733(4) 25_546
Cu03 Cu03 2.9733(4) 25_646
Na00 O005 2.1024(3) 3_755
Na00 O005 2.1024(3) .
Na00 O005 2.1024(3) 3_655
Na00 O005 2.1024(3) 1_545
