#------------------------------------------------------------------------------
#$Date: 2022-12-21 18:14:36 +0200 (Wed, 21 Dec 2022) $
#$Revision: 279980 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/81/1568154.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_1568154
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 Cu2.8 O2 Se2'
_chemical_formula_sum            'Ba2 Cu2.8 O2 Se2'
_chemical_formula_weight         642.51
_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     iterative
_audit_contact_author_name
;
;
_audit_creation_date             2022-08-15
_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                   4.1491(6)
_cell_length_b                   4.1491(6)
_cell_length_c                   19.594(4)
_cell_measurement_reflns_used    912
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      58.1
_cell_measurement_theta_min      8.3
_cell_volume                     337.31(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    'olex2.solve (Bourhis et al., 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  0.0566
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            259
_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         29.069
_diffrn_reflns_theta_min         4.160
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    30.885
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    6.326
_exptl_crystal_description       plate
_exptl_crystal_F_000             554
_refine_diff_density_max         1.837
_refine_diff_density_min         -1.523
_refine_diff_density_rms         0.324
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0410P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0695
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                136
_reflns_number_total             169
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            XXI_Ba2Cu0.8O2Cu2Se2.cif
_cod_data_source_block           XXI
_cod_original_cell_volume        337.31(12)
_cod_original_formula_sum        'Ba2 Cu2.80 O2 Se2'
_cod_database_code               1568154
_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 0.59279(6) 0.0192(3) Uani 1 8 d S T P . .
Se02 Se 0.500000 0.500000 0.67598(11) 0.0136(4) Uani 1 8 d S T P . .
Cu03 Cu 0.500000 0.000000 0.750000 0.0237(6) Uani 1 8 d S T P . .
Cu04 Cu 0.500000 0.500000 0.500000 0.0252(17) Uani 0.797(18) 16 d S T P . .
O1 O 0.500000 0.000000 0.500000 0.078(9) 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'
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 121.89(8) . 1_665
Se02 Ba01 Se02 76.36(3) 1_665 1_565
Se02 Ba01 Se02 76.36(3) . 1_565
Se02 Ba01 Se02 76.36(3) 1_665 1_655
Se02 Ba01 Se02 76.36(3) . 1_655
Se02 Ba01 Se02 121.88(8) 1_565 1_655
Se02 Ba01 Cu04 104.823(16) . 1_565
Se02 Ba01 Cu04 177.27(5) . 1_665
Se02 Ba01 Cu04 177.27(5) 1_565 1_655
Se02 Ba01 Cu04 60.84(3) 1_565 1_565
Se02 Ba01 Cu04 177.27(5) 1_655 1_565
Se02 Ba01 Cu04 104.823(16) . 1_655
Se02 Ba01 Cu04 60.84(3) . .
Se02 Ba01 Cu04 104.823(16) 1_565 1_665
Se02 Ba01 Cu04 177.27(5) 1_665 .
Se02 Ba01 Cu04 60.84(3) 1_655 1_655
Se02 Ba01 Cu04 104.823(16) 1_565 .
Se02 Ba01 Cu04 104.823(16) 1_665 1_655
Se02 Ba01 Cu04 104.823(16) 1_655 .
Se02 Ba01 Cu04 104.823(16) 1_665 1_565
Se02 Ba01 Cu04 60.84(3) 1_665 1_665
Se02 Ba01 Cu04 104.823(16) 1_655 1_665
Cu04 Ba01 Cu04 116.43(4) 1_565 1_655
Cu04 Ba01 Cu04 73.891(18) . 1_565
Cu04 Ba01 Cu04 73.891(18) 1_665 1_655
Cu04 Ba01 Cu04 73.891(18) . 1_655
Cu04 Ba01 Cu04 73.891(18) 1_665 1_565
Cu04 Ba01 Cu04 116.43(4) . 1_665
O1 Ba01 Se02 141.72(2) 1_565 1_655
O1 Ba01 Se02 81.68(3) 3_665 1_665
O1 Ba01 Se02 141.72(2) 3_655 1_565
O1 Ba01 Se02 141.72(2) 3_665 1_655
O1 Ba01 Se02 141.72(2) 3_665 .
O1 Ba01 Se02 81.68(3) 1_665 1_665
O1 Ba01 Se02 81.68(3) 3_655 .
O1 Ba01 Se02 141.72(2) 1_665 .
O1 Ba01 Se02 81.68(3) 3_665 1_565
O1 Ba01 Se02 81.68(3) 1_665 1_655
O1 Ba01 Se02 81.68(3) 1_565 .
O1 Ba01 Se02 141.72(2) 1_665 1_565
O1 Ba01 Se02 81.68(3) 1_565 1_565
O1 Ba01 Se02 141.72(2) 3_655 1_665
O1 Ba01 Se02 141.72(2) 1_565 1_665
O1 Ba01 Se02 81.68(3) 3_655 1_655
O1 Ba01 Cu04 96.02(3) 3_655 1_665
O1 Ba01 Cu04 96.02(3) 3_665 .
O1 Ba01 Cu04 96.02(3) 1_565 1_655
O1 Ba01 Cu04 36.946(9) 1_665 1_655
O1 Ba01 Cu04 36.946(9) 1_565 .
O1 Ba01 Cu04 36.946(9) 3_665 1_565
O1 Ba01 Cu04 36.946(9) 1_565 1_565
O1 Ba01 Cu04 96.02(3) 1_565 1_665
O1 Ba01 Cu04 36.946(9) 3_655 .
O1 Ba01 Cu04 96.02(3) 1_665 .
O1 Ba01 Cu04 96.02(3) 1_665 1_565
O1 Ba01 Cu04 36.946(9) 3_665 1_665
O1 Ba01 Cu04 36.946(9) 3_655 1_655
O1 Ba01 Cu04 96.02(3) 3_665 1_655
O1 Ba01 Cu04 36.946(9) 1_665 1_665
O1 Ba01 Cu04 96.02(3) 3_655 1_565
O1 Ba01 O1 64.25(2) 3_665 1_665
O1 Ba01 O1 97.54(4) 1_565 1_665
O1 Ba01 O1 64.25(2) 3_655 1_665
O1 Ba01 O1 64.25(2) 3_655 1_565
O1 Ba01 O1 64.25(2) 1_565 3_665
O1 Ba01 O1 97.54(4) 3_655 3_665
Ba01 Se02 Ba01 121.89(8) 1_445 .
Ba01 Se02 Ba01 76.36(3) 1_445 1_455
Ba01 Se02 Ba01 121.89(8) 1_455 1_545
Ba01 Se02 Ba01 76.36(3) 1_545 .
Ba01 Se02 Ba01 76.36(3) 1_445 1_545
Ba01 Se02 Ba01 76.36(3) 1_455 .
Cu03 Se02 Ba01 141.708(12) 1_565 1_445
Cu03 Se02 Ba01 141.708(12) . 1_455
Cu03 Se02 Ba01 76.803(18) 25_556 1_445
Cu03 Se02 Ba01 141.708(12) 25_556 1_545
Cu03 Se02 Ba01 76.803(19) 25_656 1_545
Cu03 Se02 Ba01 76.803(18) . 1_545
Cu03 Se02 Ba01 76.803(19) 1_565 .
Cu03 Se02 Ba01 76.803(18) 25_556 1_455
Cu03 Se02 Ba01 141.708(12) . .
Cu03 Se02 Ba01 76.803(18) 25_656 .
Cu03 Se02 Ba01 76.803(18) . 1_445
Cu03 Se02 Ba01 76.803(19) 1_565 1_455
Cu03 Se02 Ba01 141.708(12) 25_656 1_455
Cu03 Se02 Ba01 141.708(12) 25_656 1_445
Cu03 Se02 Ba01 141.708(12) 25_556 .
Cu03 Se02 Ba01 141.708(12) 1_565 1_545
Cu03 Se02 Cu03 70.83(4) 1_565 25_556
Cu03 Se02 Cu03 110.08(8) 1_565 .
Cu03 Se02 Cu03 70.83(4) 25_656 .
Cu03 Se02 Cu03 110.08(8) 25_656 25_556
Cu03 Se02 Cu03 70.83(4) 25_556 .
Cu03 Se02 Cu03 70.83(4) 25_656 1_565
Ba01 Cu03 Ba01 67.92(3) 25_666 25_656
Ba01 Cu03 Ba01 133.469(16) 25_656 1_545
Ba01 Cu03 Ba01 133.469(16) 1_445 25_656
Ba01 Cu03 Ba01 133.469(16) 25_666 1_545
Ba01 Cu03 Ba01 133.469(16) 25_666 1_445
Ba01 Cu03 Ba01 67.92(3) 1_445 1_545
Se02 Cu03 Ba01 61.63(3) 1_545 1_545
Se02 Cu03 Ba01 61.63(3) 25_556 25_666
Se02 Cu03 Ba01 91.00(4) 25_556 1_445
Se02 Cu03 Ba01 158.92(4) 25_656 1_445
Se02 Cu03 Ba01 158.92(4) 1_545 25_666
Se02 Cu03 Ba01 61.63(3) 1_545 1_445
Se02 Cu03 Ba01 91.00(4) 25_656 1_545
Se02 Cu03 Ba01 61.62(3) . 1_545
Se02 Cu03 Ba01 158.92(4) 25_556 1_545
Se02 Cu03 Ba01 91.00(4) 1_545 25_656
Se02 Cu03 Ba01 61.63(3) 25_656 25_666
Se02 Cu03 Ba01 158.92(4) . 25_656
Se02 Cu03 Ba01 61.62(3) . 1_445
Se02 Cu03 Ba01 91.00(4) . 25_666
Se02 Cu03 Ba01 61.63(3) 25_556 25_656
Se02 Cu03 Ba01 61.63(3) 25_656 25_656
Se02 Cu03 Se02 109.16(4) 25_656 1_545
Se02 Cu03 Se02 109.17(4) 25_556 .
Se02 Cu03 Se02 110.09(8) 25_656 25_556
Se02 Cu03 Se02 110.09(8) 1_545 .
Se02 Cu03 Se02 109.17(4) 25_656 .
Se02 Cu03 Se02 109.16(4) 1_545 25_556
Se02 Cu03 Cu03 54.58(2) 1_545 25_646
Se02 Cu03 Cu03 54.58(2) 25_556 25_546
Se02 Cu03 Cu03 54.58(2) 25_556 25_556
Se02 Cu03 Cu03 54.58(2) 1_545 25_546
Se02 Cu03 Cu03 125.42(2) . 25_646
Se02 Cu03 Cu03 54.58(2) . 25_656
Se02 Cu03 Cu03 125.42(2) 1_545 25_656
Se02 Cu03 Cu03 125.42(2) 25_556 25_646
Se02 Cu03 Cu03 54.58(2) . 25_556
Se02 Cu03 Cu03 125.42(2) . 25_546
Se02 Cu03 Cu03 54.58(2) 25_656 25_646
Se02 Cu03 Cu03 125.42(2) 25_656 25_556
Se02 Cu03 Cu03 54.58(2) 25_656 25_656
Se02 Cu03 Cu03 125.42(2) 25_656 25_546
Se02 Cu03 Cu03 125.42(2) 1_545 25_556
Se02 Cu03 Cu03 125.42(2) 25_556 25_656
Cu03 Cu03 Ba01 113.265(8) 25_646 25_666
Cu03 Cu03 Ba01 113.265(8) 25_556 25_656
Cu03 Cu03 Ba01 113.265(8) 25_546 25_666
Cu03 Cu03 Ba01 66.735(8) 25_546 1_445
Cu03 Cu03 Ba01 66.735(8) 25_646 25_656
Cu03 Cu03 Ba01 66.735(8) 25_656 25_666
Cu03 Cu03 Ba01 113.265(8) 25_656 1_445
Cu03 Cu03 Ba01 113.265(8) 25_646 1_445
Cu03 Cu03 Ba01 66.735(8) 25_656 1_545
Cu03 Cu03 Ba01 113.265(8) 25_656 25_656
Cu03 Cu03 Ba01 113.265(8) 25_556 1_545
Cu03 Cu03 Ba01 66.735(8) 25_646 1_545
Cu03 Cu03 Ba01 66.735(8) 25_556 25_666
Cu03 Cu03 Ba01 66.735(8) 25_546 25_656
Cu03 Cu03 Ba01 66.735(8) 25_556 1_445
Cu03 Cu03 Ba01 113.265(8) 25_546 1_545
Cu03 Cu03 Cu03 180.0 25_656 25_546
Cu03 Cu03 Cu03 90.0 25_546 25_646
Cu03 Cu03 Cu03 90.0 25_656 25_556
Cu03 Cu03 Cu03 90.0 25_546 25_556
Cu03 Cu03 Cu03 180.0 25_556 25_646
Cu03 Cu03 Cu03 90.0 25_656 25_646
Ba01 Cu04 Ba01 180.0 . 17_666
Ba01 Cu04 Ba01 106.109(18) 17_776 1_545
Ba01 Cu04 Ba01 73.891(18) 17_776 17_676
Ba01 Cu04 Ba01 73.891(18) 1_445 1_545
Ba01 Cu04 Ba01 73.891(18) 17_666 17_766
Ba01 Cu04 Ba01 180.0 1_455 17_766
Ba01 Cu04 Ba01 106.109(18) 17_666 1_545
Ba01 Cu04 Ba01 116.43(4) . 1_445
Ba01 Cu04 Ba01 180.00(4) 17_676 1_545
Ba01 Cu04 Ba01 106.109(18) . 17_766
Ba01 Cu04 Ba01 106.109(18) 1_445 17_676
Ba01 Cu04 Ba01 63.57(4) 17_666 1_445
Ba01 Cu04 Ba01 106.109(18) . 17_676
Ba01 Cu04 Ba01 73.891(18) . 1_545
Ba01 Cu04 Ba01 106.109(18) 17_666 1_455
Ba01 Cu04 Ba01 63.57(4) . 17_776
Ba01 Cu04 Ba01 73.891(18) 1_445 1_455
Ba01 Cu04 Ba01 116.43(4) 1_455 1_545
Ba01 Cu04 Ba01 106.109(18) 17_776 1_455
Ba01 Cu04 Ba01 116.43(4) 17_666 17_776
Ba01 Cu04 Ba01 73.891(18) 17_776 17_766
Ba01 Cu04 Ba01 106.109(18) 1_445 17_766
Ba01 Cu04 Ba01 116.43(4) 17_676 17_766
Ba01 Cu04 Ba01 180.0 1_445 17_776
Ba01 Cu04 Ba01 63.57(4) 1_455 17_676
Ba01 Cu04 Ba01 63.57(4) 1_545 17_766
Ba01 Cu04 Ba01 73.891(18) . 1_455
Ba01 Cu04 Ba01 73.891(18) 17_666 17_676
O1 Cu04 Ba01 126.945(9) 3_655 1_455
O1 Cu04 Ba01 126.945(9) 3 1_545
O1 Cu04 Ba01 53.055(9) . 17_766
O1 Cu04 Ba01 53.055(9) 3_655 1_545
O1 Cu04 Ba01 53.055(9) . 1_445
O1 Cu04 Ba01 126.945(9) 3 17_766
O1 Cu04 Ba01 53.055(9) . 17_666
O1 Cu04 Ba01 53.055(9) 3 1_455
O1 Cu04 Ba01 126.945(9) 3_655 1_445
O1 Cu04 Ba01 53.055(9) 3 1_445
O1 Cu04 Ba01 53.055(9) 3_655 17_766
O1 Cu04 Ba01 126.945(9) . 1_455
O1 Cu04 Ba01 53.055(9) 3 17_666
O1 Cu04 Ba01 126.945(9) 3 17_776
O1 Cu04 Ba01 53.055(9) . 1_545
O1 Cu04 Ba01 53.055(9) 1_565 1_455
O1 Cu04 Ba01 126.945(9) 3_655 17_676
O1 Cu04 Ba01 126.945(9) 1_565 1_545
O1 Cu04 Ba01 53.055(9) 3 17_676
O1 Cu04 Ba01 53.054(9) 3_655 .
O1 Cu04 Ba01 126.945(9) . 17_676
O1 Cu04 Ba01 126.945(9) 1_565 1_445
O1 Cu04 Ba01 53.055(9) 1_565 17_676
O1 Cu04 Ba01 126.946(9) 3 .
O1 Cu04 Ba01 126.945(9) 3_655 17_666
O1 Cu04 Ba01 126.945(9) 1_565 17_766
O1 Cu04 Ba01 126.945(9) . 17_776
O1 Cu04 Ba01 126.946(9) . .
O1 Cu04 Ba01 126.945(9) 1_565 17_666
O1 Cu04 Ba01 53.055(9) 1_565 17_776
O1 Cu04 Ba01 53.054(9) 1_565 .
O1 Cu04 Ba01 53.055(9) 3_655 17_776
O1 Cu04 O1 180.0 . 1_565
O1 Cu04 O1 90.0 3 .
O1 Cu04 O1 90.0 3 1_565
O1 Cu04 O1 180.0 3_655 3
O1 Cu04 O1 90.0 3_655 1_565
O1 Cu04 O1 90.0 3_655 .
Ba01 O1 Ba01 180.00(4) 17_666 1_545
Ba01 O1 Ba01 180.0 1_445 17_766
Ba01 O1 Ba01 82.46(4) 1_545 17_766
Ba01 O1 Ba01 97.54(4) 17_666 17_766
Ba01 O1 Ba01 97.54(4) 1_545 1_445
Ba01 O1 Ba01 82.46(4) 17_666 1_445
Cu04 O1 Ba01 90.0 . 17_666
Cu04 O1 Ba01 90.0 . 1_545
Cu04 O1 Ba01 90.0 . 1_445
Cu04 O1 Ba01 90.0 . 17_766
Cu04 O1 Ba01 90.0 1_545 17_766
Cu04 O1 Ba01 90.0 1_545 1_445
Cu04 O1 Ba01 90.0 1_545 1_545
Cu04 O1 Ba01 90.0 1_545 17_666
Cu04 O1 Cu04 180.0 1_545 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba01 Se02 3.3563(13) .
Ba01 Se02 3.3563(13) 1_665
Ba01 Se02 3.3563(13) 1_565
Ba01 Se02 3.3563(13) 1_655
Ba01 Cu04 3.4515(8) .
Ba01 Cu04 3.4515(8) 1_655
Ba01 Cu04 3.4515(8) 1_665
Ba01 Cu04 3.4515(8) 1_565
Ba01 O1 2.7585(9) 3_655
Ba01 O1 2.7585(9) 1_565
Ba01 O1 2.7585(9) 1_665
Ba01 O1 2.7585(9) 3_665
Se02 Cu03 2.5313(12) 1_565
Se02 Cu03 2.5313(12) 25_656
Se02 Cu03 2.5313(12) 25_556
Se02 Cu03 2.5313(12) .
Cu03 Cu03 2.9339(4) 25_656
Cu03 Cu03 2.9339(4) 25_646
Cu03 Cu03 2.9339(4) 25_546
Cu03 Cu03 2.9339(4) 25_556
Cu04 O1 2.0745(3) 3_655
Cu04 O1 2.0745(3) 1_565
Cu04 O1 2.0745(3) 3
Cu04 O1 2.0745(3) .
