#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:42:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179420 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/17/4331794.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_4331794
loop_
_publ_author_name
'Hua He'
'Chauntae Tyson'
'Maia Saito'
'Svilen Bobev'
_publ_section_title
;
 Synthesis, Crystal and Electronic Structures of the New Zintl phases
 Ba3Al3Pn5 (Pn= P, As) and Ba3Ga3P5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              499
_journal_page_last               505
_journal_paper_doi               10.1021/ic302437t
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Ba3 Ga3 P5'
_chemical_formula_weight         776.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   14.613(3)
_cell_length_b                   14.613(3)
_cell_length_c                   28.884(8)
_cell_measurement_reflns_used    1010
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.35
_cell_measurement_theta_min      2.79
_cell_volume                     5342(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            23163
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    17.120
_exptl_absorpt_correction_T_max  0.641
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 2003)
;
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    4.343
_exptl_crystal_description       block
_exptl_crystal_F_000             6048
_exptl_crystal_size_max          0.037
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.026
_refine_diff_density_max         1.316
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         1480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0153P)²+25.5024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0505
_reflns_number_gt                1202
_reflns_number_total             1480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302437t_si_002_2.cif
_cod_data_source_block           II
_cod_original_cell_volume        5341(2)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4331794
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ba1 Ba 0.19771(3) 0.31013(3) 0.161220(12) 0.01337(9) Uani 1 1 d .
Ba2 Ba 0.0000 0.0000 0.10123(2) 0.01642(14) Uani 1 3 d S
Ba3 Ba 0.0000 0.0000 0.2500 0.01105(17) Uani 1 6 d S
Ga1 Ga 0.29873(5) 0.10614(5) 0.11764(2) 0.01087(14) Uani 1 1 d .
Ga2 Ga 0.27052(6) 0.0000 0.2500 0.01156(19) Uani 1 2 d S
P1 P 0.20113(12) 0.06557(12) 0.18872(5) 0.0114(3) Uani 1 1 d .
P2 P 0.22527(12) 0.18412(12) 0.06954(5) 0.0121(3) Uani 1 1 d .
P3 P 0.62547(15) 0.0000 0.2500 0.0134(4) Uani 1 2 d S
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'
Ga Ga 0.2307 1.6083 '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'
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
P2 Ba1 P2 104.89(6) 17_554 34
P2 Ba1 P3 81.52(4) 17_554 25
P2 Ba1 P3 91.54(4) 34 25
P2 Ba1 P2 72.58(5) 17_554 .
P2 Ba1 P2 169.97(5) 34 .
P3 Ba1 P2 78.52(4) 25 .
P2 Ba1 P3 90.91(5) 17_554 3_665
P2 Ba1 P3 71.99(3) 34 3_665
P3 Ba1 P3 159.564(17) 25 3_665
P2 Ba1 P3 117.40(3) . 3_665
P2 Ba1 P1 152.01(4) 17_554 2
P2 Ba1 P1 77.88(4) 34 2
P3 Ba1 P1 70.52(3) 25 2
P2 Ba1 P1 99.76(4) . 2
P3 Ba1 P1 115.87(4) 3_665 2
P2 Ba1 Ga2 41.22(3) 17_554 25
P2 Ba1 Ga2 141.92(3) 34 25
P3 Ba1 Ga2 97.55(3) 25 25
P2 Ba1 Ga2 40.31(3) . 25
P3 Ba1 Ga2 88.87(3) 3_665 25
P1 Ba1 Ga2 139.91(3) 2 25
P2 Ba1 Ga1 95.57(3) 17_554 25
P2 Ba1 Ga1 107.54(3) 34 25
P3 Ba1 Ga1 160.76(2) 25 25
P2 Ba1 Ga1 82.46(3) . 25
P3 Ba1 Ga1 38.437(17) 3_665 25
P1 Ba1 Ga1 110.33(3) 2 25
Ga2 Ba1 Ga1 69.07(2) 25 25
P2 Ba1 Ga1 115.76(3) 17_554 34
P2 Ba1 Ga1 39.95(3) 34 34
P3 Ba1 Ga1 130.01(3) 25 34
P2 Ba1 Ga1 150.00(3) . 34
P3 Ba1 Ga1 38.411(19) 3_665 34
P1 Ba1 Ga1 84.62(3) 2 34
Ga2 Ba1 Ga1 127.032(19) 25 34
Ga1 Ba1 Ga1 68.36(2) 25 34
P2 Ba1 P1 119.90(4) 17_554 .
P2 Ba1 P1 123.37(4) 34 .
P3 Ba1 P1 125.79(3) 25 .
P2 Ba1 P1 64.87(4) . .
P3 Ba1 P1 74.37(3) 3_665 .
P1 Ba1 P1 77.65(5) 2 .
Ga2 Ba1 P1 79.79(3) 25 .
Ga1 Ba1 P1 40.38(3) 25 .
Ga1 Ba1 P1 87.53(3) 34 .
P2 Ba1 Ga2 143.01(3) 17_554 2
P2 Ba1 Ga2 39.81(3) 34 2
P3 Ba1 Ga2 87.81(3) 25 2
P2 Ba1 Ga2 139.55(3) . 2
P3 Ba1 Ga2 86.94(3) 3_665 2
P1 Ba1 Ga2 40.01(3) 2 2
Ga2 Ba1 Ga2 174.06(2) 25 2
Ga1 Ba1 Ga2 105.10(2) 25 2
Ga1 Ba1 Ga2 49.278(15) 34 2
P1 Ba1 Ga2 95.01(3) . 2
P2 Ba1 Ba2 116.88(3) 17_554 .
P2 Ba1 Ba2 131.75(3) 34 .
P3 Ba1 Ba2 72.843(11) 25 .
P2 Ba1 Ba2 46.56(3) . .
P3 Ba1 Ba2 127.16(3) 3_665 .
P1 Ba1 Ba2 53.89(3) 2 .
Ga2 Ba1 Ba2 86.109(12) 25 .
Ga1 Ba1 Ba2 91.952(14) 25 .
Ga1 Ba1 Ba2 125.051(16) 34 .
P1 Ba1 Ba2 52.96(3) . .
Ga2 Ba1 Ba2 93.073(17) 2 .
P2 Ba2 P2 112.02(3) 3 2
P2 Ba2 P2 112.03(3) 3 .
P2 Ba2 P2 112.02(3) 2 .
P2 Ba2 P1 100.58(4) 3 .
P2 Ba2 P1 143.53(4) 2 .
P2 Ba2 P1 67.44(4) . .
P2 Ba2 P1 67.44(4) 3 3
P2 Ba2 P1 100.58(4) 2 3
P2 Ba2 P1 143.53(4) . 3
P1 Ba2 P1 76.71(4) . 3
P2 Ba2 P1 143.53(4) 3 2
P2 Ba2 P1 67.44(4) 2 2
P2 Ba2 P1 100.58(4) . 2
P1 Ba2 P1 76.71(4) . 2
P1 Ba2 P1 76.71(4) 3 2
P2 Ba2 Ga1 92.40(3) 3 .
P2 Ba2 Ga1 148.77(3) 2 .
P2 Ba2 Ga1 37.75(3) . .
P1 Ba2 Ga1 37.22(3) . .
P1 Ba2 Ga1 106.85(3) 3 .
P1 Ba2 Ga1 104.46(3) 2 .
P2 Ba2 Ga1 37.75(3) 3 3
P2 Ba2 Ga1 92.40(3) 2 3
P2 Ba2 Ga1 148.77(3) . 3
P1 Ba2 Ga1 104.46(3) . 3
P1 Ba2 Ga1 37.22(3) 3 3
P1 Ba2 Ga1 106.85(3) 2 3
Ga1 Ba2 Ga1 118.516(6) . 3
P2 Ba2 Ga1 148.77(3) 3 2
P2 Ba2 Ga1 37.75(3) 2 2
P2 Ba2 Ga1 92.40(3) . 2
P1 Ba2 Ga1 106.85(3) . 2
P1 Ba2 Ga1 104.45(3) 3 2
P1 Ba2 Ga1 37.21(3) 2 2
Ga1 Ba2 Ga1 118.516(6) . 2
Ga1 Ba2 Ga1 118.516(6) 3 2
P2 Ba2 Ba3 106.78(3) 3 .
P2 Ba2 Ba3 106.78(3) 2 .
P2 Ba2 Ba3 106.78(3) . .
P1 Ba2 Ba3 45.77(3) . .
P1 Ba2 Ba3 45.77(3) 3 .
P1 Ba2 Ba3 45.77(3) 2 .
Ga1 Ba2 Ba3 82.951(13) . .
Ga1 Ba2 Ba3 82.950(13) 3 .
Ga1 Ba2 Ba3 82.950(13) 2 .
P2 Ba2 Ba1 95.87(3) 3 2
P2 Ba2 Ba1 50.35(3) 2 2
P2 Ba2 Ba1 151.87(3) . 2
P1 Ba2 Ba1 112.18(3) . 2
P1 Ba2 Ba1 50.94(3) 3 2
P1 Ba2 Ba1 54.29(3) 2 2
Ga1 Ba2 Ba1 149.39(2) . 2
Ga1 Ba2 Ba1 59.318(11) 3 2
Ga1 Ba2 Ba1 60.163(11) 2 2
Ba3 Ba2 Ba1 66.441(12) . 2
P2 Ba2 Ba1 50.35(3) 3 3
P2 Ba2 Ba1 151.87(3) 2 3
P2 Ba2 Ba1 95.87(3) . 3
P1 Ba2 Ba1 50.94(3) . 3
P1 Ba2 Ba1 54.29(3) 3 3
P1 Ba2 Ba1 112.18(3) 2 3
Ga1 Ba2 Ba1 59.319(11) . 3
Ga1 Ba2 Ba1 60.163(11) 3 3
Ga1 Ba2 Ba1 149.39(2) 2 3
Ba3 Ba2 Ba1 66.441(12) . 3
Ba1 Ba2 Ba1 105.091(13) 2 3
P1 Ba3 P1 161.27(6) 4 3
P1 Ba3 P1 91.38(4) 4 6
P1 Ba3 P1 76.95(6) 3 6
P1 Ba3 P1 103.34(6) 4 .
P1 Ba3 P1 91.38(4) 3 .
P1 Ba3 P1 161.27(6) 6 .
P1 Ba3 P1 76.95(6) 4 2
P1 Ba3 P1 91.38(4) 3 2
P1 Ba3 P1 103.34(6) 6 2
P1 Ba3 P1 91.38(4) . 2
P1 Ba3 P1 91.38(4) 4 5
P1 Ba3 P1 103.34(6) 3 5
P1 Ba3 P1 91.37(4) 6 5
P1 Ba3 P1 76.95(6) . 5
P1 Ba3 P1 161.27(6) 2 5
P1 Ba3 Ba2 124.29(3) 4 .
P1 Ba3 Ba2 55.71(3) 3 .
P1 Ba3 Ba2 124.29(3) 6 .
P1 Ba3 Ba2 55.71(3) . .
P1 Ba3 Ba2 55.72(3) 2 .
P1 Ba3 Ba2 124.29(3) 5 .
P1 Ba3 Ba2 55.71(3) 4 4
P1 Ba3 Ba2 124.29(3) 3 4
P1 Ba3 Ba2 55.71(3) 6 4
P1 Ba3 Ba2 124.29(3) . 4
P1 Ba3 Ba2 124.28(3) 2 4
P1 Ba3 Ba2 55.71(3) 5 4
Ba2 Ba3 Ba2 180.0 . 4
P1 Ba3 Ba1 69.80(3) 4 .
P1 Ba3 Ba1 112.84(3) 3 .
P1 Ba3 Ba1 147.16(3) 6 .
P1 Ba3 Ba1 51.12(3) . .
P1 Ba3 Ba1 47.41(3) 2 .
P1 Ba3 Ba1 114.93(3) 5 .
Ba2 Ba3 Ba1 57.166(9) . .
Ba2 Ba3 Ba1 122.834(9) 4 .
P1 Ba3 Ba1 114.93(3) 4 2
P1 Ba3 Ba1 47.41(3) 3 2
P1 Ba3 Ba1 69.80(3) 6 2
P1 Ba3 Ba1 112.84(3) . 2
P1 Ba3 Ba1 51.12(3) 2 2
P1 Ba3 Ba1 147.16(3) 5 2
Ba2 Ba3 Ba1 57.165(10) . 2
Ba2 Ba3 Ba1 122.835(10) 4 2
Ba1 Ba3 Ba1 93.382(13) . 2
P1 Ba3 Ba1 147.16(3) 4 3
P1 Ba3 Ba1 51.12(3) 3 3
P1 Ba3 Ba1 114.93(3) 6 3
P1 Ba3 Ba1 47.41(3) . 3
P1 Ba3 Ba1 112.84(3) 2 3
P1 Ba3 Ba1 69.80(3) 5 3
Ba2 Ba3 Ba1 57.165(10) . 3
Ba2 Ba3 Ba1 122.835(10) 4 3
Ba1 Ba3 Ba1 93.382(13) . 3
Ba1 Ba3 Ba1 93.382(13) 2 3
P1 Ba3 Ba1 51.11(3) 4 4
P1 Ba3 Ba1 147.16(3) 3 4
P1 Ba3 Ba1 112.84(3) 6 4
P1 Ba3 Ba1 69.80(3) . 4
P1 Ba3 Ba1 114.93(3) 2 4
P1 Ba3 Ba1 47.41(3) 5 4
Ba2 Ba3 Ba1 122.836(9) . 4
Ba2 Ba3 Ba1 57.164(9) 4 4
Ba1 Ba3 Ba1 76.643(17) . 4
Ba1 Ba3 Ba1 164.857(9) 2 4
Ba1 Ba3 Ba1 98.497(13) 3 4
P3 Ga1 P2 112.11(5) 27_445 .
P3 Ga1 P1 113.02(6) 27_445 .
P2 Ga1 P1 105.34(6) . .
P3 Ga1 P1 124.81(6) 27_445 25
P2 Ga1 P1 100.90(5) . 25
P1 Ga1 P1 98.26(5) . 25
P3 Ga1 Ba1 66.02(3) 27_445 25
P2 Ga1 Ba1 165.37(4) . 25
P1 Ga1 Ba1 88.19(4) . 25
P1 Ga1 Ba1 71.08(4) 25 25
P3 Ga1 Ba1 65.95(3) 27_445 28
P2 Ga1 Ba1 60.18(4) . 28
P1 Ga1 Ba1 160.37(4) . 28
P1 Ga1 Ba1 97.63(4) 25 28
Ba1 Ga1 Ba1 107.88(2) 25 28
P3 Ga1 Ba2 93.47(5) 27_445 .
P2 Ga1 Ba2 55.09(4) . .
P1 Ga1 Ba2 65.98(4) . .
P1 Ga1 Ba2 141.50(4) 25 .
Ba1 Ga1 Ba2 138.210(19) 25 .
Ba1 Ga1 Ba2 94.400(19) 28 .
P2 Ga2 P2 107.82(8) 25 35_545
P2 Ga2 P1 120.27(5) 25 5
P2 Ga2 P1 102.17(5) 35_545 5
P2 Ga2 P1 102.17(5) 25 .
P2 Ga2 P1 120.28(5) 35_545 .
P1 Ga2 P1 105.26(8) 5 .
P2 Ga2 Ba1 65.63(4) 25 25
P2 Ga2 Ba1 60.44(4) 35_545 25
P1 Ga2 Ba1 161.94(4) 5 25
P1 Ga2 Ba1 89.02(4) . 25
P2 Ga2 Ba1 60.44(4) 25 35_545
P2 Ga2 Ba1 65.63(4) 35_545 35_545
P1 Ga2 Ba1 89.02(4) 5 35_545
P1 Ga2 Ba1 161.95(4) . 35_545
Ba1 Ga2 Ba1 79.45(3) 25 35_545
P2 Ga2 Ba1 142.30(4) 25 3
P2 Ga2 Ba1 59.04(4) 35_545 3
P1 Ga2 Ba1 97.42(4) 5 3
P1 Ga2 Ba1 65.53(4) . 3
Ba1 Ga2 Ba1 78.224(16) 25 3
Ba1 Ga2 Ba1 124.430(16) 35_545 3
P2 Ga2 Ba1 59.04(4) 25 4
P2 Ga2 Ba1 142.30(4) 35_545 4
P1 Ga2 Ba1 65.53(4) 5 4
P1 Ga2 Ba1 97.42(4) . 4
Ba1 Ga2 Ba1 124.430(16) 25 4
Ba1 Ga2 Ba1 78.224(16) 35_545 4
Ba1 Ga2 Ba1 152.83(3) 3 4
Ga1 P1 Ga2 113.71(6) . .
Ga1 P1 Ga1 81.74(5) . 25
Ga2 P1 Ga1 75.46(5) . 25
Ga1 P1 Ba3 155.14(6) . .
Ga2 P1 Ba3 88.90(5) . .
Ga1 P1 Ba3 115.46(5) 25 .
Ga1 P1 Ba1 85.68(5) . 3
Ga2 P1 Ba1 74.46(4) . 3
Ga1 P1 Ba1 139.13(6) 25 3
Ba3 P1 Ba1 90.97(4) . 3
Ga1 P1 Ba2 76.81(5) . .
Ga2 P1 Ba2 146.80(6) . .
Ga1 P1 Ba2 137.65(6) 25 .
Ba3 P1 Ba2 78.51(4) . .
Ba1 P1 Ba2 75.17(3) 3 .
Ga1 P1 Ba1 82.56(4) . .
Ga2 P1 Ba1 137.81(6) . .
Ga1 P1 Ba1 68.54(4) 25 .
Ba3 P1 Ba1 87.31(4) . .
Ba1 P1 Ba1 147.58(5) 3 .
Ba2 P1 Ba1 72.76(3) . .
Ga1 P2 Ga2 79.79(5) . 25
Ga1 P2 Ba1 157.59(6) . 17_554
Ga2 P2 Ba1 78.35(4) 25 17_554
Ga1 P2 Ba2 87.16(5) . .
Ga2 P2 Ba2 153.42(6) 25 .
Ba1 P2 Ba2 114.86(5) 17_554 .
Ga1 P2 Ba1 79.88(5) . 28
Ga2 P2 Ba1 81.15(4) 25 28
Ba1 P2 Ba1 91.92(4) 17_554 28
Ba2 P2 Ba1 119.38(5) . 28
Ga1 P2 Ba1 90.50(5) . .
Ga2 P2 Ba1 74.06(4) 25 .
Ba1 P2 Ba1 88.22(4) 17_554 .
Ba2 P2 Ba1 83.08(4) . .
Ba1 P2 Ba1 154.66(5) 28 .
Ga1 P3 Ga1 122.22(10) 26 36_545
Ga1 P3 Ba1 135.11(4) 26 35_545
Ga1 P3 Ba1 90.08(3) 36_545 35_545
Ga1 P3 Ba1 90.08(3) 26 25
Ga1 P3 Ba1 135.11(4) 36_545 25
Ba1 P3 Ba1 85.44(6) 35_545 25
Ga1 P3 Ba1 75.54(4) 26 2_655
Ga1 P3 Ba1 75.64(4) 36_545 2_655
Ba1 P3 Ba1 147.79(3) 35_545 2_655
Ba1 P3 Ba1 84.880(19) 25 2_655
Ga1 P3 Ba1 75.64(4) 26 6_655
Ga1 P3 Ba1 75.54(4) 36_545 6_655
Ba1 P3 Ba1 84.88(2) 35_545 6_655
Ba1 P3 Ba1 147.79(3) 25 6_655
Ba1 P3 Ba1 117.99(7) 2_655 6_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 P2 3.1527(16) 17_554
Ba1 P2 3.1986(16) 34
Ba1 P3 3.3440(18) 25
Ba1 P2 3.3626(16) .
Ba1 P3 3.4214(13) 3_665
Ba1 P1 3.4822(17) 2
Ba2 P2 3.1710(16) 3
Ba2 P2 3.1710(16) 2
Ba2 P2 3.1711(16) .
Ba3 P1 3.1421(16) 4
Ba3 P1 3.1421(16) 3
Ba3 P1 3.1421(16) 6
Ba3 P1 3.1421(16) .
Ba3 P1 3.1421(16) 2
Ba3 P1 3.1421(16) 5
Ga1 P3 2.3277(13) 27_445
Ga1 P2 2.3673(17) .
Ga1 P1 2.3991(17) .
Ga1 P1 2.5238(17) 25
Ga2 P2 2.3883(16) 25
Ga2 P2 2.3883(16) 35_545
Ga2 P1 2.4598(16) 5
Ga2 P1 2.4598(16) .
P1 Ga1 2.5238(17) 25
P1 Ba1 3.4821(17) 3
P2 Ga2 2.3882(16) 25
P2 Ba1 3.1526(16) 17_554
P2 Ba1 3.1986(16) 28
P3 Ga1 2.3278(13) 26
P3 Ga1 2.3279(13) 36_545
P3 Ba1 3.3439(18) 35_545
P3 Ba1 3.3439(18) 25
P3 Ba1 3.4214(13) 2_655
P3 Ba1 3.4215(13) 6_655
