#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/73/4317324.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_4317324
loop_
_publ_author_name
'Hyunjin Ko'
'Olivier Gourdon'
'Delphine Gout'
'Eun-Deok Mun'
'Srinivasa Thimmaiah'
'Gordon J. Miller'
_publ_section_title
;
 Rhombohedrally Distorted γ-Brasses Cr1-xFexGa
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11505
_journal_page_last               11515
_journal_paper_doi               10.1021/ic101671k
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'Cr0.5 Fe0.5 Ga'
_chemical_formula_weight         123.63
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   none
_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            39
_cell_length_a                   12.5527(9)
_cell_length_b                   12.5527(9)
_cell_length_c                   7.8581(13)
_cell_measurement_reflns_used    3078
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      3.2
_cell_volume                     1072.3(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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.935
_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  0.1124
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3078
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    35.031
_exptl_absorpt_correction_T_max  0.0643
_exptl_absorpt_correction_T_min  0.0152
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'X-RED 1.31 and X-SHAPE 2.07, STOE & CIE GmbH 2005'
_exptl_crystal_colour            Silver
_exptl_crystal_density_diffrn    7.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.268
_refine_ls_extinction_coef       0.00151(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.275
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.275
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+43.9389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                314
_reflns_number_total             314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101671k_si_001_5.cif
_cod_data_source_block           Cr0.50Fe0.50Ga#5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Cr0.50 Fe0.50 Ga'
_cod_database_code               4317324
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'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+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'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+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-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+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-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+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.0000 0.0000 0.0000 0.0131(6) Uani 1 12 d S . .
Ga2 Ga 0.23344(10) 0.11672(5) 0.57420(13) 0.0143(4) Uani 1 2 d S . .
Ga3 Ga 0.38541(8) 0.38541(8) 0.5000 0.0127(4) Uani 1 2 d S . .
Cr1 Cr 0.0000 0.0000 0.5000 0.0077(7) Uani 0.65 12 d SP . .
Fe1 Fe 0.0000 0.0000 0.5000 0.0077(7) Uani 0.35 12 d SP . .
Cr2 Cr 0.43475(14) 0.21738(7) 0.41130(19) 0.0112(4) Uani 0.58 2 d SP . .
Fe2 Fe 0.43475(14) 0.21738(7) 0.41130(19) 0.0112(4) Uani 0.42 2 d SP . .
Cr3 Cr -0.07169(6) 0.07169(6) 0.24972(16) 0.0104(4) Uani 0.41 2 d SP . .
Fe3 Fe -0.07169(6) 0.07169(6) 0.24972(16) 0.0104(4) Uani 0.59 2 d SP . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
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
_geom_angle_publ_flag
Fe3 Ga1 Fe3 180.00(4) 21 3 ?
Fe3 Ga1 Cr3 0.00(7) 21 21 ?
Fe3 Ga1 Cr3 180.00(7) 3 21 ?
Fe3 Ga1 Cr3 180.00(4) 21 3 ?
Fe3 Ga1 Cr3 0.00(4) 3 3 ?
Cr3 Ga1 Cr3 180.00(4) 21 3 ?
Fe3 Ga1 Fe3 65.18(5) 21 19 ?
Fe3 Ga1 Fe3 114.82(5) 3 19 ?
Cr3 Ga1 Fe3 65.18(5) 21 19 ?
Cr3 Ga1 Fe3 114.82(5) 3 19 ?
Fe3 Ga1 Cr3 65.18(5) 21 19 ?
Fe3 Ga1 Cr3 114.82(5) 3 19 ?
Cr3 Ga1 Cr3 65.18(5) 21 19 ?
Cr3 Ga1 Cr3 114.82(5) 3 19 ?
Fe3 Ga1 Cr3 0.00(5) 19 19 ?
Fe3 Ga1 Fe3 65.18(5) 21 20 ?
Fe3 Ga1 Fe3 114.82(5) 3 20 ?
Cr3 Ga1 Fe3 65.18(5) 21 20 ?
Cr3 Ga1 Fe3 114.82(5) 3 20 ?
Fe3 Ga1 Fe3 65.18(5) 19 20 ?
Cr3 Ga1 Fe3 65.18(5) 19 20 ?
Fe3 Ga1 Fe3 114.82(5) 21 2 ?
Fe3 Ga1 Fe3 65.18(5) 3 2 ?
Cr3 Ga1 Fe3 114.82(5) 21 2 ?
Cr3 Ga1 Fe3 65.18(5) 3 2 ?
Fe3 Ga1 Fe3 114.82(5) 19 2 ?
Cr3 Ga1 Fe3 114.82(5) 19 2 ?
Fe3 Ga1 Fe3 180.00(6) 20 2 ?
Fe3 Ga1 Cr3 65.18(5) 21 20 ?
Fe3 Ga1 Cr3 114.82(5) 3 20 ?
Cr3 Ga1 Cr3 65.18(5) 21 20 ?
Cr3 Ga1 Cr3 114.82(5) 3 20 ?
Fe3 Ga1 Cr3 65.18(5) 19 20 ?
Cr3 Ga1 Cr3 65.18(5) 19 20 ?
Fe3 Ga1 Cr3 0.00(2) 20 20 ?
Fe3 Ga1 Cr3 180.00(6) 2 20 ?
Fe3 Ga1 Cr3 114.82(5) 21 2 ?
Fe3 Ga1 Cr3 65.18(5) 3 2 ?
Cr3 Ga1 Cr3 114.82(5) 21 2 ?
Cr3 Ga1 Cr3 65.18(5) 3 2 ?
Fe3 Ga1 Cr3 114.82(5) 19 2 ?
Cr3 Ga1 Cr3 114.82(5) 19 2 ?
Fe3 Ga1 Cr3 180.00(6) 20 2 ?
Fe3 Ga1 Cr3 0.00(10) 2 2 ?
Cr3 Ga1 Cr3 180.00(6) 20 2 ?
Fe3 Ga1 Cr3 114.82(5) 21 . ?
Fe3 Ga1 Cr3 65.18(5) 3 . ?
Cr3 Ga1 Cr3 114.82(5) 21 . ?
Cr3 Ga1 Cr3 65.18(5) 3 . ?
Fe3 Ga1 Cr3 180.0 19 . ?
Cr3 Ga1 Cr3 180.0 19 . ?
Fe3 Ga1 Cr3 114.82(5) 20 . ?
Fe3 Ga1 Cr3 65.18(5) 2 . ?
Cr3 Ga1 Cr3 114.82(5) 20 . ?
Cr3 Ga1 Cr3 65.18(5) 2 . ?
Cr2 Ga2 Cr1 136.74(6) . . ?
Cr2 Ga2 Ga2 64.11(5) . 25_556 ?
Cr1 Ga2 Ga2 159.15(7) . 25_556 ?
Cr2 Ga2 Fe3 148.02(3) . 19_556 ?
Cr1 Ga2 Fe3 57.50(3) . 19_556 ?
Ga2 Ga2 Fe3 105.35(6) 25_556 19_556 ?
Cr2 Ga2 Cr3 148.02(3) . 19_556 ?
Cr1 Ga2 Cr3 57.50(3) . 19_556 ?
Ga2 Ga2 Cr3 105.35(6) 25_556 19_556 ?
Fe3 Ga2 Cr3 0.000(3) 19_556 19_556 ?
Cr2 Ga2 Fe3 148.02(3) . 20_556 ?
Cr1 Ga2 Fe3 57.50(3) . 20_556 ?
Ga2 Ga2 Fe3 105.35(6) 25_556 20_556 ?
Fe3 Ga2 Fe3 62.20(6) 19_556 20_556 ?
Cr3 Ga2 Fe3 62.20(6) 19_556 20_556 ?
Cr2 Ga2 Cr3 148.02(3) . 20_556 ?
Cr1 Ga2 Cr3 57.50(3) . 20_556 ?
Ga2 Ga2 Cr3 105.35(6) 25_556 20_556 ?
Fe3 Ga2 Cr3 62.20(6) 19_556 20_556 ?
Cr3 Ga2 Cr3 62.20(6) 19_556 20_556 ?
Fe3 Ga2 Cr3 0.000(19) 20_556 20_556 ?
Cr2 Ga2 Fe3 80.68(6) . 3 ?
Cr1 Ga2 Fe3 56.05(4) . 3 ?
Ga2 Ga2 Fe3 144.80(7) 25_556 3 ?
Fe3 Ga2 Fe3 104.66(5) 19_556 3 ?
Cr3 Ga2 Fe3 104.66(5) 19_556 3 ?
Fe3 Ga2 Fe3 104.66(5) 20_556 3 ?
Cr3 Ga2 Fe3 104.66(5) 20_556 3 ?
Cr2 Ga2 Cr3 80.68(6) . 3 ?
Cr1 Ga2 Cr3 56.05(4) . 3 ?
Ga2 Ga2 Cr3 144.80(7) 25_556 3 ?
Fe3 Ga2 Cr3 104.66(5) 19_556 3 ?
Cr3 Ga2 Cr3 104.66(5) 19_556 3 ?
Fe3 Ga2 Cr3 104.66(5) 20_556 3 ?
Cr3 Ga2 Cr3 104.66(5) 20_556 3 ?
Fe3 Ga2 Cr3 0.00(10) 3 3 ?
Cr2 Ga2 Cr2 120.67(5) . 25_556 ?
Cr1 Ga2 Cr2 102.59(5) . 25_556 ?
Ga2 Ga2 Cr2 56.56(5) 25_556 25_556 ?
Fe3 Ga2 Cr2 57.75(4) 19_556 25_556 ?
Cr3 Ga2 Cr2 57.75(4) 19_556 25_556 ?
Fe3 Ga2 Cr2 57.75(4) 20_556 25_556 ?
Cr3 Ga2 Cr2 57.75(4) 20_556 25_556 ?
Fe3 Ga2 Cr2 158.64(6) 3 25_556 ?
Cr3 Ga2 Cr2 158.64(6) 3 25_556 ?
Fe2 Ga3 Cr2 0.000(13) 21_556 21_556 ?
Fe2 Ga3 Cr2 146.36(8) 21_556 . ?
Cr2 Ga3 Cr2 146.36(8) 21_556 . ?
Fe2 Ga3 Fe3 145.22(5) 21_556 7 ?
Cr2 Ga3 Fe3 145.22(5) 21_556 7 ?
Cr2 Ga3 Fe3 59.93(4) . 7 ?
Fe2 Ga3 Cr3 145.22(5) 21_556 7 ?
Cr2 Ga3 Cr3 145.22(5) 21_556 7 ?
Cr2 Ga3 Cr3 59.93(4) . 7 ?
Fe3 Ga3 Cr3 0.00(7) 7 7 ?
Fe2 Ga3 Fe3 59.92(4) 21_556 31 ?
Cr2 Ga3 Fe3 59.92(4) 21_556 31 ?
Cr2 Ga3 Fe3 145.22(5) . 31 ?
Fe3 Ga3 Fe3 112.82(5) 7 31 ?
Cr3 Ga3 Fe3 112.82(5) 7 31 ?
Fe2 Ga3 Cr3 59.92(4) 21_556 31 ?
Cr2 Ga3 Cr3 59.92(4) 21_556 31 ?
Cr2 Ga3 Cr3 145.22(5) . 31 ?
Fe3 Ga3 Cr3 112.82(5) 7 31 ?
Cr3 Ga3 Cr3 112.82(5) 7 31 ?
Fe3 Ga3 Cr3 0.00(7) 31 31 ?
Fe2 Ga3 Cr2 65.00(5) 21_556 8 ?
Cr2 Ga3 Cr2 65.00(5) 21_556 8 ?
Cr2 Ga3 Cr2 137.54(4) . 8 ?
Fe3 Ga3 Cr2 81.23(4) 7 8 ?
Cr3 Ga3 Cr2 81.23(4) 7 8 ?
Fe3 Ga3 Cr2 63.25(4) 31 8 ?
Cr3 Ga3 Cr2 63.25(4) 31 8 ?
Fe2 Ga3 Fe2 65.00(5) 21_556 8 ?
Cr2 Ga3 Fe2 65.00(5) 21_556 8 ?
Cr2 Ga3 Fe2 137.54(4) . 8 ?
Fe3 Ga3 Fe2 81.23(4) 7 8 ?
Cr3 Ga3 Fe2 81.23(4) 7 8 ?
Fe3 Ga3 Fe2 63.25(4) 31 8 ?
Cr3 Ga3 Fe2 63.25(4) 31 8 ?
Cr2 Ga3 Fe2 0.00(8) 8 8 ?
Fe2 Ga3 Cr2 137.54(4) 21_556 32 ?
Cr2 Ga3 Cr2 137.54(4) 21_556 32 ?
Cr2 Ga3 Cr2 65.00(5) . 32 ?
Fe3 Ga3 Cr2 63.25(4) 7 32 ?
Cr3 Ga3 Cr2 63.25(4) 7 32 ?
Fe3 Ga3 Cr2 81.23(4) 31 32 ?
Cr3 Ga3 Cr2 81.23(4) 31 32 ?
Cr2 Ga3 Cr2 114.03(5) 8 32 ?
Fe2 Ga3 Cr2 114.03(5) 8 32 ?
Fe2 Ga3 Fe2 137.54(4) 21_556 32 ?
Cr2 Ga3 Fe2 137.54(4) 21_556 32 ?
Cr2 Ga3 Fe2 65.00(5) . 32 ?
Fe3 Ga3 Fe2 63.25(4) 7 32 ?
Cr3 Ga3 Fe2 63.25(4) 7 32 ?
Fe3 Ga3 Fe2 81.23(4) 31 32 ?
Cr3 Ga3 Fe2 81.23(4) 31 32 ?
Cr2 Ga3 Fe2 114.03(5) 8 32 ?
Fe2 Ga3 Fe2 114.03(5) 8 32 ?
Cr2 Ga3 Fe2 0.00(6) 32 32 ?
Fe3 Cr1 Fe3 180.0 20_556 2 ?
Fe3 Cr1 Cr3 0.00(5) 20_556 20_556 ?
Fe3 Cr1 Cr3 180.0 2 20_556 ?
Fe3 Cr1 Cr3 180.0 20_556 2 ?
Fe3 Cr1 Cr3 0.00(10) 2 2 ?
Cr3 Cr1 Cr3 180.0 20_556 2 ?
Fe3 Cr1 Fe3 65.08(5) 20_556 19_556 ?
Fe3 Cr1 Fe3 114.92(5) 2 19_556 ?
Cr3 Cr1 Fe3 65.08(5) 20_556 19_556 ?
Cr3 Cr1 Fe3 114.92(5) 2 19_556 ?
Fe3 Cr1 Cr3 65.08(5) 20_556 19_556 ?
Fe3 Cr1 Cr3 114.92(5) 2 19_556 ?
Cr3 Cr1 Cr3 65.08(5) 20_556 19_556 ?
Cr3 Cr1 Cr3 114.92(5) 2 19_556 ?
Fe3 Cr1 Cr3 0.00(5) 19_556 19_556 ?
Fe3 Cr1 Fe3 65.08(5) 20_556 21_556 ?
Fe3 Cr1 Fe3 114.92(5) 2 21_556 ?
Cr3 Cr1 Fe3 65.08(5) 20_556 21_556 ?
Cr3 Cr1 Fe3 114.92(5) 2 21_556 ?
Fe3 Cr1 Fe3 65.08(5) 19_556 21_556 ?
Cr3 Cr1 Fe3 65.08(5) 19_556 21_556 ?
Fe3 Cr1 Fe3 114.92(5) 20_556 3 ?
Fe3 Cr1 Fe3 65.08(5) 2 3 ?
Cr3 Cr1 Fe3 114.92(5) 20_556 3 ?
Cr3 Cr1 Fe3 65.08(5) 2 3 ?
Fe3 Cr1 Fe3 114.92(5) 19_556 3 ?
Cr3 Cr1 Fe3 114.92(5) 19_556 3 ?
Fe3 Cr1 Fe3 180.0 21_556 3 ?
Fe3 Cr1 Cr3 65.08(5) 20_556 21_556 ?
Fe3 Cr1 Cr3 114.92(5) 2 21_556 ?
Cr3 Cr1 Cr3 65.08(5) 20_556 21_556 ?
Cr3 Cr1 Cr3 114.92(5) 2 21_556 ?
Fe3 Cr1 Cr3 65.08(5) 19_556 21_556 ?
Cr3 Cr1 Cr3 65.08(5) 19_556 21_556 ?
Fe3 Cr1 Cr3 0.00(10) 21_556 21_556 ?
Fe3 Cr1 Cr3 180.0 3 21_556 ?
Fe3 Cr1 Cr3 114.92(5) 20_556 3 ?
Fe3 Cr1 Cr3 65.08(5) 2 3 ?
Cr3 Cr1 Cr3 114.92(5) 20_556 3 ?
Cr3 Cr1 Cr3 65.08(5) 2 3 ?
Fe3 Cr1 Cr3 114.92(5) 19_556 3 ?
Cr3 Cr1 Cr3 114.92(5) 19_556 3 ?
Fe3 Cr1 Cr3 180.0 21_556 3 ?
Fe3 Cr1 Cr3 0.00(4) 3 3 ?
Cr3 Cr1 Cr3 180.0 21_556 3 ?
Fe3 Cr1 Cr3 114.92(5) 20_556 . ?
Fe3 Cr1 Cr3 65.08(5) 2 . ?
Cr3 Cr1 Cr3 114.92(5) 20_556 . ?
Cr3 Cr1 Cr3 65.08(5) 2 . ?
Fe3 Cr1 Cr3 180.0 19_556 . ?
Cr3 Cr1 Cr3 180.0 19_556 . ?
Fe3 Cr1 Cr3 114.92(5) 21_556 . ?
Fe3 Cr1 Cr3 65.08(5) 3 . ?
Cr3 Cr1 Cr3 114.92(5) 21_556 . ?
Cr3 Cr1 Cr3 65.08(5) 3 . ?
Ga2 Cr2 Ga3 71.54(4) . . ?
Ga2 Cr2 Ga3 71.54(4) . 20_556 ?
Ga3 Cr2 Ga3 140.04(7) . 20_556 ?
Ga2 Cr2 Fe3 108.55(6) . 8 ?
Ga3 Cr2 Fe3 119.34(6) . 8 ?
Ga3 Cr2 Fe3 60.54(4) 20_556 8 ?
Ga2 Cr2 Cr3 108.55(6) . 8 ?
Ga3 Cr2 Cr3 119.34(6) . 8 ?
Ga3 Cr2 Cr3 60.54(4) 20_556 8 ?
Fe3 Cr2 Cr3 0.00(8) 8 8 ?
Ga2 Cr2 Fe3 108.55(6) . 7 ?
Ga3 Cr2 Fe3 60.54(4) . 7 ?
Ga3 Cr2 Fe3 119.34(6) 20_556 7 ?
Fe3 Cr2 Fe3 62.98(7) 8 7 ?
Cr3 Cr2 Fe3 62.98(7) 8 7 ?
Ga2 Cr2 Cr3 108.55(6) . 7 ?
Ga3 Cr2 Cr3 60.54(4) . 7 ?
Ga3 Cr2 Cr3 119.34(6) 20_556 7 ?
Fe3 Cr2 Cr3 62.98(7) 8 7 ?
Cr3 Cr2 Cr3 62.98(7) 8 7 ?
Fe3 Cr2 Cr3 0.00(6) 7 7 ?
Ga2 Cr2 Ga1 163.34(7) . 7 ?
Ga3 Cr2 Ga1 105.45(4) . 7 ?
Ga3 Cr2 Ga1 105.46(4) 20_556 7 ?
Fe3 Cr2 Ga1 57.88(4) 8 7 ?
Cr3 Cr2 Ga1 57.88(4) 8 7 ?
Fe3 Cr2 Ga1 57.88(4) 7 7 ?
Cr3 Cr2 Ga1 57.88(4) 7 7 ?
Ga2 Cr2 Ga3 90.41(5) . 15_554 ?
Ga3 Cr2 Ga3 66.32(3) . 15_554 ?
Ga3 Cr2 Ga3 128.44(5) 20_556 15_554 ?
Fe3 Cr2 Ga3 161.03(7) 8 15_554 ?
Cr3 Cr2 Ga3 161.03(7) 8 15_554 ?
Fe3 Cr2 Ga3 112.14(4) 7 15_554 ?
Cr3 Cr2 Ga3 112.14(4) 7 15_554 ?
Ga1 Cr2 Ga3 103.51(5) 7 15_554 ?
Ga2 Cr2 Ga3 90.41(5) . 33_545 ?
Ga3 Cr2 Ga3 128.44(5) . 33_545 ?
Ga3 Cr2 Ga3 66.32(3) 20_556 33_545 ?
Fe3 Cr2 Ga3 112.14(4) 8 33_545 ?
Cr3 Cr2 Ga3 112.14(4) 8 33_545 ?
Fe3 Cr2 Ga3 161.03(7) 7 33_545 ?
Cr3 Cr2 Ga3 161.03(7) 7 33_545 ?
Ga1 Cr2 Ga3 103.51(5) 7 33_545 ?
Ga3 Cr2 Ga3 65.97(5) 15_554 33_545 ?
Ga2 Cr2 Ga2 59.33(5) . 25_556 ?
Ga3 Cr2 Ga2 74.21(3) . 25_556 ?
Ga3 Cr2 Ga2 74.21(3) 20_556 25_556 ?
Fe3 Cr2 Ga2 58.79(4) 8 25_556 ?
Cr3 Cr2 Ga2 58.79(4) 8 25_556 ?
Fe3 Cr2 Ga2 58.79(4) 7 25_556 ?
Cr3 Cr2 Ga2 58.79(4) 7 25_556 ?
Ga1 Cr2 Ga2 104.01(5) 7 25_556 ?
Ga3 Cr2 Ga2 136.47(4) 15_554 25_556 ?
Ga3 Cr2 Ga2 136.47(4) 33_545 25_556 ?
Ga2 Cr2 Fe3 140.82(7) . 27 ?
Ga3 Cr2 Fe3 109.06(3) . 27 ?
Ga3 Cr2 Fe3 109.06(3) 20_556 27 ?
Fe3 Cr2 Fe3 104.67(6) 8 27 ?
Cr3 Cr2 Fe3 104.67(6) 8 27 ?
Fe3 Cr2 Fe3 104.67(6) 7 27 ?
Cr3 Cr2 Fe3 104.67(6) 7 27 ?
Ga1 Cr2 Fe3 55.85(4) 7 27 ?
Ga3 Cr2 Fe3 57.62(4) 15_554 27 ?
Ga3 Cr2 Fe3 57.63(4) 33_545 27 ?
Ga2 Cr2 Fe3 159.85(7) 25_556 27 ?
Ga1 Cr3 Cr1 103.14(5) . . ?
Ga1 Cr3 Fe2 61.27(4) . 13_444 ?
Cr1 Cr3 Fe2 109.74(4) . 13_444 ?
Ga1 Cr3 Cr2 61.27(4) . 13_444 ?
Cr1 Cr3 Cr2 109.74(4) . 13_444 ?
Fe2 Cr3 Cr2 0.00(12) 13_444 13_444 ?
Ga1 Cr3 Fe2 61.27(4) . 15_554 ?
Cr1 Cr3 Fe2 109.74(4) . 15_554 ?
Fe2 Cr3 Fe2 115.33(8) 13_444 15_554 ?
Cr2 Cr3 Fe2 115.33(8) 13_444 15_554 ?
Ga1 Cr3 Cr2 61.27(4) . 15_554 ?
Cr1 Cr3 Cr2 109.74(4) . 15_554 ?
Fe2 Cr3 Cr2 115.33(8) 13_444 15_554 ?
Cr2 Cr3 Cr2 115.33(8) 13_444 15_554 ?
Fe2 Cr3 Cr2 0.00(12) 15_554 15_554 ?
Ga1 Cr3 Ga3 107.30(4) . 13_444 ?
Cr1 Cr3 Ga3 133.63(4) . 13_444 ?
Fe2 Cr3 Ga3 59.54(3) 13_444 13_444 ?
Cr2 Cr3 Ga3 59.54(3) 13_444 13_444 ?
Fe2 Cr3 Ga3 115.34(5) 15_554 13_444 ?
Cr2 Cr3 Ga3 115.34(5) 15_554 13_444 ?
Ga1 Cr3 Ga3 107.30(4) . 31 ?
Cr1 Cr3 Ga3 133.63(4) . 31 ?
Fe2 Cr3 Ga3 115.34(5) 13_444 31 ?
Cr2 Cr3 Ga3 115.34(5) 13_444 31 ?
Fe2 Cr3 Ga3 59.54(3) 15_554 31 ?
Cr2 Cr3 Ga3 59.54(3) 15_554 31 ?
Ga3 Cr3 Ga3 67.18(5) 13_444 31 ?
Ga1 Cr3 Ga2 110.22(4) . 21_556 ?
Cr1 Cr3 Ga2 61.06(3) . 21_556 ?
Fe2 Cr3 Ga2 167.00(6) 13_444 21_556 ?
Cr2 Cr3 Ga2 167.00(6) 13_444 21_556 ?
Fe2 Cr3 Ga2 63.46(4) 15_554 21_556 ?
Cr2 Cr3 Ga2 63.46(4) 15_554 21_556 ?
Ga3 Cr3 Ga2 133.34(6) 13_444 21_556 ?
Ga3 Cr3 Ga2 75.86(3) 31 21_556 ?
Ga1 Cr3 Ga2 110.22(4) . 19_556 ?
Cr1 Cr3 Ga2 61.06(3) . 19_556 ?
Fe2 Cr3 Ga2 63.46(4) 13_444 19_556 ?
Cr2 Cr3 Ga2 63.46(4) 13_444 19_556 ?
Fe2 Cr3 Ga2 167.00(6) 15_554 19_556 ?
Cr2 Cr3 Ga2 167.00(6) 15_554 19_556 ?
Ga3 Cr3 Ga2 75.86(3) 13_444 19_556 ?
Ga3 Cr3 Ga2 133.34(6) 31 19_556 ?
Ga2 Cr3 Ga2 114.50(7) 21_556 19_556 ?
Ga1 Cr3 Fe3 57.41(2) . 3 ?
Cr1 Cr3 Fe3 57.46(3) . 3 ?
Fe2 Cr3 Fe3 108.82(4) 13_444 3 ?
Cr2 Cr3 Fe3 108.82(4) 13_444 3 ?
Fe2 Cr3 Fe3 58.51(3) 15_554 3 ?
Cr2 Cr3 Fe3 58.51(3) 15_554 3 ?
Ga3 Cr3 Fe3 164.69(3) 13_444 3 ?
Ga3 Cr3 Fe3 114.28(3) 31 3 ?
Ga2 Cr3 Fe3 58.90(3) 21_556 3 ?
Ga2 Cr3 Fe3 108.93(3) 19_556 3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 Fe3 2.5060(14) 21 ?
Ga1 Fe3 2.5060(14) 3 ?
Ga1 Cr3 2.5060(14) 21 ?
Ga1 Cr3 2.5060(14) 3 ?
Ga1 Fe3 2.5060(14) 19 ?
Ga1 Cr3 2.5060(14) 19 ?
Ga1 Fe3 2.5060(14) 20 ?
Ga1 Fe3 2.5060(14) 2 ?
Ga1 Cr3 2.5060(14) 20 ?
Ga1 Cr3 2.5060(14) 2 ?
Ga1 Cr3 2.5060(14) . ?
Ga2 Cr2 2.5353(19) . ?
Ga2 Cr1 2.6039(11) . ?
Ga2 Ga2 2.613(2) 25_556 ?
Ga2 Fe3 2.6132(11) 19_556 ?
Ga2 Cr3 2.6132(11) 19_556 ?
Ga2 Fe3 2.6132(11) 20_556 ?
Ga2 Cr3 2.6132(11) 20_556 ?
Ga2 Fe3 2.7314(17) 3 ?
Ga2 Cr3 2.7314(17) 3 ?
Ga2 Cr2 2.7333(18) 25_556 ?
Ga3 Fe2 2.5739(6) 21_556 ?
Ga3 Cr2 2.5739(6) 21_556 ?
Ga3 Cr2 2.5739(6) . ?
Ga3 Fe3 2.5999(13) 7 ?
Ga3 Cr3 2.5999(13) 7 ?
Ga3 Fe3 2.5999(13) 31 ?
Ga3 Cr3 2.5999(13) 31 ?
Ga3 Cr2 2.6421(14) 8 ?
Ga3 Fe2 2.6421(14) 8 ?
Ga3 Cr2 2.6421(14) 32 ?
Ga3 Fe2 2.6421(14) 32 ?
Cr1 Fe3 2.5094(13) 20_556 ?
Cr1 Fe3 2.5094(13) 2 ?
Cr1 Cr3 2.5094(13) 20_556 ?
Cr1 Cr3 2.5094(13) 2 ?
Cr1 Fe3 2.5094(13) 19_556 ?
Cr1 Cr3 2.5094(13) 19_556 ?
Cr1 Fe3 2.5094(13) 21_556 ?
Cr1 Fe3 2.5094(13) 3 ?
Cr1 Cr3 2.5094(13) 21_556 ?
Cr1 Cr3 2.5094(13) 3 ?
Cr1 Cr3 2.5094(13) . ?
Cr2 Ga3 2.5739(6) 20_556 ?
Cr2 Fe3 2.5840(15) 8 ?
Cr2 Cr3 2.5840(15) 8 ?
Cr2 Fe3 2.5841(15) 7 ?
Cr2 Cr3 2.5841(15) 7 ?
Cr2 Ga1 2.5945(15) 7 ?
Cr2 Ga3 2.6420(14) 15_554 ?
Cr2 Ga3 2.6421(14) 33_545 ?
Cr2 Ga2 2.7334(18) 25_556 ?
Cr2 Fe3 2.7490(19) 27 ?
Cr3 Fe2 2.5840(15) 13_444 ?
Cr3 Cr2 2.5840(15) 13_444 ?
Cr3 Fe2 2.5840(15) 15_554 ?
Cr3 Cr2 2.5840(15) 15_554 ?
Cr3 Ga3 2.5999(12) 13_444 ?
Cr3 Ga3 2.5999(12) 31 ?
Cr3 Ga2 2.6132(11) 21_556 ?
Cr3 Ga2 2.6132(11) 19_556 ?
Cr3 Fe3 2.700(2) 3 ?
