#------------------------------------------------------------------------------
#$Date: 2019-11-11 02:59:39 +0200 (Mon, 11 Nov 2019) $
#$Revision: 226205 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/30/4003099.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_4003099
loop_
_publ_author_name
'Dolyniuk, Juli-Anna'
'Wang, Jian'
'Marple, Maxwell A. T.'
'Sen, Sabyasachi'
'Cheng, Yongqiang'
'Ramirez-Cuesta, Anibal J.'
'Kovnir, Kirill'
_publ_section_title
;
 Chemical Bonding and Transport Properties in Clathrates-I with Cu--Zn--P
 Frameworks
;
_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3419
_journal_paper_doi               10.1021/acs.chemmater.8b00966
_journal_volume                  30
_journal_year                    2018
_chemical_formula_sum            'Ba8 Cu13.7 P29.9 Zn2.4'
_chemical_formula_weight         3052.11
_space_group_crystal_system      cubic
_space_group_IT_number           223
_space_group_name_Hall           '-P 4n 2 3'
_space_group_name_H-M_alt        'P m -3 n'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.0077(9)
_cell_length_b                   10.0077(9)
_cell_length_c                   10.0077(9)
_cell_measurement_reflns_used    10476
_cell_measurement_temperature    10(2)
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      2.88
_cell_volume                     1002.31(16)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      10(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10476
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.977
_diffrn_reflns_theta_min         2.878
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    17.409
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.056
_exptl_crystal_description       block
_exptl_crystal_F_000             1366
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.854
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.279
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.279
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+12.7193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                254
_reflns_number_total             291
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm8b00966_si_002.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1002.3(3)
_cod_original_formula_sum        'Ba8 Cu13.70 P29.90 Zn2.40'
_cod_database_code               4003099
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.543
_shelx_estimated_absorpt_t_max   0.623
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+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, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+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, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-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, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-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, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-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
Ba1 Ba 0.000000 0.000000 0.000000 0.0095(3) Uani 1 24 d S T P
Ba2 Ba 0.250000 0.500000 0.000000 0.0173(2) Uani 1 8 d S T P
Cu1 Cu 0.250000 0.000000 0.500000 0.0095(5) Uani 0.1634 8 d S T P
Zn1 Zn 0.250000 0.000000 0.500000 0.0095(5) Uani 0.1317 8 d S T P
P1 P 0.250000 0.000000 0.500000 0.0095(5) Uani 0.7052 8 d S T P
Cu2 Cu 0.18546(9) 0.18546(9) 0.18546(9) 0.0112(3) Uani 0.1256 3 d S T P
Zn2 Zn 0.18546(9) 0.18546(9) 0.18546(9) 0.0112(3) Uani 0.1006 3 d S T P
P2 P 0.18546(9) 0.18546(9) 0.18546(9) 0.0112(3) Uani 0.7736 3 d S T P
Cu3 Cu 0.000000 0.30853(12) 0.12022(12) 0.0122(3) Uani 0.448(8) 2 d S T P
P3 P 0.000000 0.30853(12) 0.12022(12) 0.0122(3) Uani 0.552(8) 2 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
P P 0.1023 0.0942 '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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
Cu2 Ba1 Cu2 109.5 25 27
Cu2 Ba1 Cu2 70.5 25 3
Cu2 Ba1 Cu2 180.00(3) 27 3
Cu2 Ba1 Cu2 109.5 25 26
Cu2 Ba1 Cu2 109.5 27 26
Cu2 Ba1 Cu2 70.5 3 26
Cu2 Ba1 Cu2 70.5 25 2
Cu2 Ba1 Cu2 70.5 27 2
Cu2 Ba1 Cu2 109.5 3 2
Cu2 Ba1 Cu2 180.00(5) 26 2
Cu2 Ba1 Cu2 109.5 25 28
Cu2 Ba1 Cu2 109.5 27 28
Cu2 Ba1 Cu2 70.5 3 28
Cu2 Ba1 Cu2 109.5 26 28
Cu2 Ba1 Cu2 70.5 2 28
Cu2 Ba1 Cu2 70.5 25 4
Cu2 Ba1 Cu2 70.5 27 4
Cu2 Ba1 Cu2 109.5 3 4
Cu2 Ba1 Cu2 70.5 26 4
Cu2 Ba1 Cu2 109.5 2 4
Cu2 Ba1 Cu2 180.00(5) 28 4
Cu2 Ba1 Cu2 180.00(5) 25 .
Cu2 Ba1 Cu2 70.5 27 .
Cu2 Ba1 Cu2 109.5 3 .
Cu2 Ba1 Cu2 70.5 26 .
Cu2 Ba1 Cu2 109.5 2 .
Cu2 Ba1 Cu2 70.5 28 .
Cu2 Ba1 Cu2 109.5 4 .
Cu2 Ba1 Cu3 138.380(10) 25 .
Cu2 Ba1 Cu3 109.168(17) 27 .
Cu2 Ba1 Cu3 70.832(17) 3 .
Cu2 Ba1 Cu3 70.832(17) 26 .
Cu2 Ba1 Cu3 109.168(17) 2 .
Cu2 Ba1 Cu3 41.620(10) 28 .
Cu2 Ba1 Cu3 138.380(10) 4 .
Cu2 Ba1 Cu3 41.620(10) . .
Cu3 Ba2 Cu3 162.81(4) 17 26
Cu3 Ba2 Cu3 41.79(4) 17 42_666
Cu3 Ba2 Cu3 123.375(19) 26 42_666
Cu3 Ba2 Cu3 69.23(4) 17 18_554
Cu3 Ba2 Cu3 123.375(19) 26 18_554
Cu3 Ba2 Cu3 84.25(3) 42_666 18_554
Cu3 Ba2 Cu3 123.375(19) 17 25_565
Cu3 Ba2 Cu3 69.23(4) 26 25_565
Cu3 Ba2 Cu3 162.81(4) 42_666 25_565
Cu3 Ba2 Cu3 98.33(3) 18_554 25_565
Cu3 Ba2 Cu3 84.25(3) 17 41_665
Cu3 Ba2 Cu3 98.33(3) 26 41_665
Cu3 Ba2 Cu3 69.23(4) 42_666 41_665
Cu3 Ba2 Cu3 41.79(4) 18_554 41_665
Cu3 Ba2 Cu3 123.375(19) 25_565 41_665
Cu3 Ba2 Cu3 98.33(3) 17 2_565
Cu3 Ba2 Cu3 84.25(3) 26 2_565
Cu3 Ba2 Cu3 123.375(19) 42_666 2_565
Cu3 Ba2 Cu3 123.375(19) 18_554 2_565
Cu3 Ba2 Cu3 41.79(4) 25_565 2_565
Cu3 Ba2 Cu3 162.81(4) 41_665 2_565
Cu3 Ba2 Cu3 123.375(19) 17 .
Cu3 Ba2 Cu3 41.79(4) 26 .
Cu3 Ba2 Cu3 98.33(3) 42_666 .
Cu3 Ba2 Cu3 162.81(4) 18_554 .
Cu3 Ba2 Cu3 84.25(3) 25_565 .
Cu3 Ba2 Cu3 123.374(19) 41_665 .
Cu3 Ba2 Cu3 69.23(4) 2_565 .
Cu3 Ba2 Cu1 39.04(2) 17 29_665
Cu3 Ba2 Cu1 157.84(2) 26 29_665
Cu3 Ba2 Cu1 74.202(17) 42_666 29_665
Cu3 Ba2 Cu1 39.04(2) 18_554 29_665
Cu3 Ba2 Cu1 97.053(17) 25_565 29_665
Cu3 Ba2 Cu1 74.202(17) 41_665 29_665
Cu3 Ba2 Cu1 97.053(17) 2_565 29_665
Cu3 Ba2 Cu1 157.84(2) . 29_665
Cu3 Ba2 Cu1 157.84(2) 17 33_565
Cu3 Ba2 Cu1 39.04(2) 26 33_565
Cu3 Ba2 Cu1 157.84(2) 42_666 33_565
Cu3 Ba2 Cu1 97.053(17) 18_554 33_565
Cu3 Ba2 Cu1 39.04(2) 25_565 33_565
Cu3 Ba2 Cu1 97.053(17) 41_665 33_565
Cu3 Ba2 Cu1 74.202(17) 2_565 33_565
Cu3 Ba2 Cu1 74.202(17) . 33_565
Cu1 Ba2 Cu1 120.0 29_665 33_565
Cu3 Ba2 Cu1 97.053(17) 17 9
Cu3 Ba2 Cu1 74.202(17) 26 9
Cu3 Ba2 Cu1 97.053(17) 42_666 9
Cu3 Ba2 Cu1 157.84(2) 18_554 9
Cu3 Ba2 Cu1 74.202(17) 25_565 9
Cu3 Ba2 Cu1 157.84(2) 41_665 9
Cu3 Ba2 Cu1 39.04(2) 2_565 9
Cu3 Ba2 Cu1 39.04(2) . 9
Cu1 Ba2 Cu1 120.0 29_665 9
Cu1 Ba2 Cu1 90.0 33_565 9
Cu3 Cu1 Cu3 108.35(3) 45_666 5
Cu3 Cu1 Cu3 111.74(6) 45_666 46_656
Cu3 Cu1 Cu3 108.35(3) 5 46_656
Cu3 Cu1 Cu3 108.35(3) 45_666 6_556
Cu3 Cu1 Cu3 111.74(6) 5 6_556
Cu3 Cu1 Cu3 108.35(3) 46_656 6_556
Cu3 Cu1 Ba2 66.626(19) 45_666 33_656
Cu3 Cu1 Ba2 169.13(3) 5 33_656
Cu3 Cu1 Ba2 66.626(19) 46_656 33_656
Cu3 Cu1 Ba2 79.13(3) 6_556 33_656
Cu3 Cu1 Ba2 169.13(3) 45_666 29_556
Cu3 Cu1 Ba2 66.626(19) 5 29_556
Cu3 Cu1 Ba2 79.13(3) 46_656 29_556
Cu3 Cu1 Ba2 66.626(19) 6_556 29_556
Ba2 Cu1 Ba2 120.0 33_656 29_556
Cu3 Cu1 Ba2 66.626(19) 45_666 9
Cu3 Cu1 Ba2 79.13(3) 5 9
Cu3 Cu1 Ba2 66.626(19) 46_656 9
Cu3 Cu1 Ba2 169.13(3) 6_556 9
Ba2 Cu1 Ba2 90.0 33_656 9
Ba2 Cu1 Ba2 120.0 29_556 9
Cu3 Cu1 Ba2 79.13(3) 45_666 5
Cu3 Cu1 Ba2 66.626(19) 5 5
Cu3 Cu1 Ba2 169.13(3) 46_656 5
Cu3 Cu1 Ba2 66.626(19) 6_556 5
Ba2 Cu1 Ba2 120.0 33_656 5
Ba2 Cu1 Ba2 90.0 29_556 5
Ba2 Cu1 Ba2 120.0 9 5
Cu3 Zn1 Cu3 108.35(3) 45_666 5
Cu3 Zn1 Cu3 111.74(6) 45_666 46_656
Cu3 Zn1 Cu3 108.35(3) 5 46_656
Cu3 Zn1 Cu3 108.35(3) 45_666 6_556
Cu3 Zn1 Cu3 111.74(6) 5 6_556
Cu3 Zn1 Cu3 108.35(3) 46_656 6_556
Cu3 Zn1 Ba2 66.626(19) 45_666 33_656
Cu3 Zn1 Ba2 169.13(3) 5 33_656
Cu3 Zn1 Ba2 66.626(19) 46_656 33_656
Cu3 Zn1 Ba2 79.13(3) 6_556 33_656
Cu3 Zn1 Ba2 169.13(3) 45_666 29_556
Cu3 Zn1 Ba2 66.626(19) 5 29_556
Cu3 Zn1 Ba2 79.13(3) 46_656 29_556
Cu3 Zn1 Ba2 66.626(19) 6_556 29_556
Ba2 Zn1 Ba2 120.0 33_656 29_556
Cu3 Zn1 Ba2 66.626(19) 45_666 9
Cu3 Zn1 Ba2 79.13(3) 5 9
Cu3 Zn1 Ba2 66.626(19) 46_656 9
Cu3 Zn1 Ba2 169.13(3) 6_556 9
Ba2 Zn1 Ba2 90.0 33_656 9
Ba2 Zn1 Ba2 120.0 29_556 9
Cu3 Zn1 Ba2 79.13(3) 45_666 5
Cu3 Zn1 Ba2 66.626(19) 5 5
Cu3 Zn1 Ba2 169.13(3) 46_656 5
Cu3 Zn1 Ba2 66.626(19) 6_556 5
Ba2 Zn1 Ba2 120.0 33_656 5
Ba2 Zn1 Ba2 90.0 29_556 5
Ba2 Zn1 Ba2 120.0 9 5
Cu3 P1 Cu3 108.35(3) 45_666 5
Cu3 P1 Cu3 111.74(6) 45_666 46_656
Cu3 P1 Cu3 108.35(3) 5 46_656
Cu3 P1 Cu3 108.35(3) 45_666 6_556
Cu3 P1 Cu3 111.74(6) 5 6_556
Cu3 P1 Cu3 108.35(3) 46_656 6_556
Cu3 P1 Ba2 66.626(19) 45_666 33_656
Cu3 P1 Ba2 169.13(3) 5 33_656
Cu3 P1 Ba2 66.626(19) 46_656 33_656
Cu3 P1 Ba2 79.13(3) 6_556 33_656
Cu3 P1 Ba2 169.13(3) 45_666 29_556
Cu3 P1 Ba2 66.626(19) 5 29_556
Cu3 P1 Ba2 79.13(3) 46_656 29_556
Cu3 P1 Ba2 66.626(19) 6_556 29_556
Ba2 P1 Ba2 120.0 33_656 29_556
Cu3 P1 Ba2 66.626(19) 45_666 9
Cu3 P1 Ba2 79.13(3) 5 9
Cu3 P1 Ba2 66.626(19) 46_656 9
Cu3 P1 Ba2 169.13(3) 6_556 9
Ba2 P1 Ba2 90.0 33_656 9
Ba2 P1 Ba2 120.0 29_556 9
Cu3 P1 Ba2 79.13(3) 45_666 5
Cu3 P1 Ba2 66.626(19) 5 5
Cu3 P1 Ba2 169.13(3) 46_656 5
Cu3 P1 Ba2 66.626(19) 6_556 5
Ba2 P1 Ba2 120.0 33_656 5
Ba2 P1 Ba2 90.0 29_556 5
Ba2 P1 Ba2 120.0 9 5
Cu2 Cu2 Cu3 108.53(5) 14 .
Cu2 Cu2 Cu3 108.52(5) 14 9
Cu3 Cu2 Cu3 110.40(5) . 9
Cu2 Cu2 Cu3 108.52(5) 14 5
Cu3 Cu2 Cu3 110.40(5) . 5
Cu3 Cu2 Cu3 110.40(5) 9 5
Cu2 Cu2 Ba1 180.00(12) 14 .
Cu3 Cu2 Ba1 71.47(5) . .
Cu3 Cu2 Ba1 71.48(5) 9 .
Cu3 Cu2 Ba1 71.48(5) 5 .
Cu2 Cu2 Ba2 72.46(2) 14 .
Cu3 Cu2 Ba2 63.15(3) . .
Cu3 Cu2 Ba2 75.30(3) 9 .
Cu3 Cu2 Ba2 173.03(3) 5 .
Ba1 Cu2 Ba2 107.54(2) . .
Cu2 Cu2 Ba2 72.46(2) 14 9
Cu3 Cu2 Ba2 173.03(3) . 9
Cu3 Cu2 Ba2 63.15(3) 9 9
Cu3 Cu2 Ba2 75.30(3) 5 9
Ba1 Cu2 Ba2 107.54(2) . 9
Ba2 Cu2 Ba2 111.33(2) . 9
Cu2 Cu2 Ba2 72.46(2) 14 5
Cu3 Cu2 Ba2 75.30(3) . 5
Cu3 Cu2 Ba2 173.03(3) 9 5
Cu3 Cu2 Ba2 63.15(3) 5 5
Ba1 Cu2 Ba2 107.54(2) . 5
Ba2 Cu2 Ba2 111.33(2) . 5
Ba2 Cu2 Ba2 111.33(2) 9 5
Cu1 Cu3 Cu2 106.34(5) 9 28
Cu1 Cu3 Cu2 106.34(5) 9 .
Cu2 Cu3 Cu2 106.18(7) 28 .
Cu1 Cu3 Cu3 124.13(3) 9 26
Cu2 Cu3 Cu3 106.34(4) 28 26
Cu2 Cu3 Cu3 106.34(4) . 26
Cu1 Cu3 Ba1 167.16(5) 9 .
Cu2 Cu3 Ba1 66.90(5) 28 .
Cu2 Cu3 Ba1 66.91(5) . .
Cu3 Cu3 Ba1 68.71(2) 26 .
Cu1 Cu3 Ba2 74.33(3) 9 .
Cu2 Cu3 Ba2 174.14(4) 28 .
Cu2 Cu3 Ba2 78.97(2) . .
Cu3 Cu3 Ba2 69.104(19) 26 .
Ba1 Cu3 Ba2 113.57(3) . .
Cu1 Cu3 Ba2 74.33(3) 9 25_565
Cu2 Cu3 Ba2 78.97(2) 28 25_565
Cu2 Cu3 Ba2 174.14(4) . 25_565
Cu3 Cu3 Ba2 69.104(19) 26 25_565
Ba1 Cu3 Ba2 113.57(3) . 25_565
Ba2 Cu3 Ba2 95.75(3) . 25_565
Cu1 Cu3 Ba2 64.63(3) 9 5
Cu2 Cu3 Ba2 68.97(3) 28 5
Cu2 Cu3 Ba2 68.97(3) . 5
Cu3 Cu3 Ba2 171.239(18) 26 5
Ba1 Cu3 Ba2 102.53(3) . 5
Ba2 Cu3 Ba2 116.04(2) . 5
Ba2 Cu3 Ba2 116.04(2) 25_565 5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 Cu2 3.2148(17) 25
Ba1 Cu2 3.2148(17) 27
Ba1 Cu2 3.2148(17) 3
Ba1 Cu2 3.2148(17) 26
Ba1 Cu2 3.2148(17) 2
Ba1 Cu2 3.2148(17) 28
Ba1 Cu2 3.2148(17) 4
Ba1 Cu2 3.2148(17) .
Ba1 Cu3 3.3138(13) .
Ba2 Cu3 3.3733(9) 17
Ba2 Cu3 3.3733(9) 26
Ba2 Cu3 3.3733(9) 42_666
Ba2 Cu3 3.3733(9) 18_554
Ba2 Cu3 3.3733(9) 25_565
Ba2 Cu3 3.3733(9) 41_665
Ba2 Cu3 3.3733(9) 2_565
Ba2 Cu3 3.3733(9) .
Ba2 Cu1 3.5383(3) 29_665
Ba2 Cu1 3.5383(3) 33_565
Ba2 Cu1 3.5383(3) 9
Cu1 Cu3 2.3148(12) 45_666
Cu1 Cu3 2.3148(12) 5
Cu1 Cu3 2.3148(12) 46_656
Cu1 Cu3 2.3148(12) 6_556
Zn1 Cu3 2.3148(12) 45_666
Zn1 Cu3 2.3148(12) 5
Zn1 Cu3 2.3148(12) 46_656
Zn1 Cu3 2.3148(12) 6_556
P1 Cu3 2.3148(12) 45_666
P1 Cu3 2.3148(12) 5
P1 Cu3 2.3148(12) 46_656
P1 Cu3 2.3148(12) 6_556
Cu2 Cu2 2.237(3) 14
Cu2 Cu3 2.3212(9) .
Cu2 Cu3 2.3213(9) 9
Cu2 Cu3 2.3213(9) 5
Cu3 Cu3 2.406(2) 26
