#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:36:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179253 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/73/4317325.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_4317325
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            'Cr0.35 Fe0.65 Ga'
_chemical_formula_weight         124.21
_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                   12.5398(18)
_cell_length_b                   12.5398(18)
_cell_length_c                   7.8481(16)
_cell_measurement_reflns_used    2280
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      3.20
_cell_volume                     1068.8(3)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0911
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2280
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    35.650
_exptl_absorpt_correction_T_max  0.0687
_exptl_absorpt_correction_T_min  0.0167
_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    7.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.012
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.382
_refine_diff_density_min         -1.392
_refine_diff_density_rms         0.308
_refine_ls_extinction_coef       0.00079(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0430
_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+121.0083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                329
_reflns_number_total             332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101671k_si_001_6.cif
_cod_data_source_block           Cr0.35Fe0.65Ga#6
_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 
;
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4317325
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 0.0146(8) Uani 1 12 d S . .
Ga2 Ga 0.23311(14) 0.11656(7) 0.57462(18) 0.0153(5) Uani 1 2 d S . .
Ga3 Ga 0.38581(12) 0.38581(12) 0.5000 0.0144(4) Uani 1 2 d S . .
Fe1 Fe 0.0000 0.0000 0.5000 0.0114(9) Uani 0.62 12 d SP . .
Cr1 Cr 0.0000 0.0000 0.5000 0.0114(9) Uani 0.38 12 d SP . .
Fe2 Fe 0.43415(19) 0.21708(10) 0.4112(2) 0.0129(5) Uani 0.51 2 d SP . .
Cr2 Cr 0.43415(19) 0.21708(10) 0.4112(2) 0.0129(5) Uani 0.49 2 d SP . .
Fe3 Fe -0.07178(9) 0.07178(9) 0.2499(2) 0.0130(5) Uani 0.79 2 d SP . .
Cr3 Cr -0.07178(9) 0.07178(9) 0.2499(2) 0.0130(5) Uani 0.21 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
Cr3 Ga1 Fe3 0.00(10) 19 19 ?
Cr3 Ga1 Cr3 65.21(7) 19 21 ?
Fe3 Ga1 Cr3 65.21(7) 19 21 ?
Cr3 Ga1 Cr3 114.79(7) 19 3 ?
Fe3 Ga1 Cr3 114.79(7) 19 3 ?
Cr3 Ga1 Cr3 180.00(6) 21 3 ?
Cr3 Ga1 Fe3 65.21(7) 19 21 ?
Fe3 Ga1 Fe3 65.21(7) 19 21 ?
Cr3 Ga1 Fe3 0.00(10) 21 21 ?
Cr3 Ga1 Fe3 180.00(10) 3 21 ?
Cr3 Ga1 Fe3 114.79(7) 19 3 ?
Fe3 Ga1 Fe3 114.79(7) 19 3 ?
Cr3 Ga1 Fe3 180.00(6) 21 3 ?
Cr3 Ga1 Fe3 0.00(6) 3 3 ?
Fe3 Ga1 Fe3 180.00(6) 21 3 ?
Cr3 Ga1 Cr3 65.21(7) 19 20 ?
Fe3 Ga1 Cr3 65.21(7) 19 20 ?
Cr3 Ga1 Cr3 65.21(7) 21 20 ?
Cr3 Ga1 Cr3 114.79(7) 3 20 ?
Fe3 Ga1 Cr3 65.21(7) 21 20 ?
Fe3 Ga1 Cr3 114.79(7) 3 20 ?
Cr3 Ga1 Cr3 114.79(7) 19 2 ?
Fe3 Ga1 Cr3 114.79(7) 19 2 ?
Cr3 Ga1 Cr3 114.79(7) 21 2 ?
Cr3 Ga1 Cr3 65.21(7) 3 2 ?
Fe3 Ga1 Cr3 114.79(7) 21 2 ?
Fe3 Ga1 Cr3 65.21(7) 3 2 ?
Cr3 Ga1 Cr3 180.00(9) 20 2 ?
Cr3 Ga1 Fe3 65.21(7) 19 20 ?
Fe3 Ga1 Fe3 65.21(7) 19 20 ?
Cr3 Ga1 Fe3 65.21(7) 21 20 ?
Cr3 Ga1 Fe3 114.79(7) 3 20 ?
Fe3 Ga1 Fe3 65.21(7) 21 20 ?
Fe3 Ga1 Fe3 114.79(7) 3 20 ?
Cr3 Ga1 Fe3 0.00(9) 20 20 ?
Cr3 Ga1 Fe3 180.00(9) 2 20 ?
Cr3 Ga1 Fe3 114.79(7) 19 2 ?
Fe3 Ga1 Fe3 114.79(7) 19 2 ?
Cr3 Ga1 Fe3 114.79(7) 21 2 ?
Cr3 Ga1 Fe3 65.21(7) 3 2 ?
Fe3 Ga1 Fe3 114.79(7) 21 2 ?
Fe3 Ga1 Fe3 65.21(7) 3 2 ?
Cr3 Ga1 Fe3 180.00(9) 20 2 ?
Cr3 Ga1 Fe3 0.00(14) 2 2 ?
Fe3 Ga1 Fe3 180.00(9) 20 2 ?
Cr3 Ga1 Fe3 180.0 19 . ?
Fe3 Ga1 Fe3 180.0 19 . ?
Cr3 Ga1 Fe3 114.79(7) 21 . ?
Cr3 Ga1 Fe3 65.21(7) 3 . ?
Fe3 Ga1 Fe3 114.79(7) 21 . ?
Fe3 Ga1 Fe3 65.21(7) 3 . ?
Cr3 Ga1 Fe3 114.79(7) 20 . ?
Cr3 Ga1 Fe3 65.21(7) 2 . ?
Fe3 Ga1 Fe3 114.79(7) 20 . ?
Fe3 Ga1 Fe3 65.21(7) 2 . ?
Fe2 Ga2 Fe1 136.55(8) . . ?
Fe2 Ga2 Cr3 147.94(5) . 19_556 ?
Fe1 Ga2 Cr3 57.58(5) . 19_556 ?
Fe2 Ga2 Fe3 147.94(5) . 19_556 ?
Fe1 Ga2 Fe3 57.58(5) . 19_556 ?
Cr3 Ga2 Fe3 0.000(5) 19_556 19_556 ?
Fe2 Ga2 Cr3 147.94(5) . 20_556 ?
Fe1 Ga2 Cr3 57.58(5) . 20_556 ?
Cr3 Ga2 Cr3 62.42(9) 19_556 20_556 ?
Fe3 Ga2 Cr3 62.42(9) 19_556 20_556 ?
Fe2 Ga2 Fe3 147.94(5) . 20_556 ?
Fe1 Ga2 Fe3 57.58(5) . 20_556 ?
Cr3 Ga2 Fe3 62.42(9) 19_556 20_556 ?
Fe3 Ga2 Fe3 62.42(9) 19_556 20_556 ?
Cr3 Ga2 Fe3 0.00(3) 20_556 20_556 ?
Fe2 Ga2 Ga2 64.00(8) . 25_556 ?
Fe1 Ga2 Ga2 159.45(9) . 25_556 ?
Cr3 Ga2 Ga2 105.55(8) 19_556 25_556 ?
Fe3 Ga2 Ga2 105.55(8) 19_556 25_556 ?
Cr3 Ga2 Ga2 105.55(8) 20_556 25_556 ?
Fe3 Ga2 Ga2 105.55(8) 20_556 25_556 ?
Fe2 Ga2 Cr2 120.56(7) . 25_556 ?
Fe1 Ga2 Cr2 102.89(7) . 25_556 ?
Cr3 Ga2 Cr2 57.99(6) 19_556 25_556 ?
Fe3 Ga2 Cr2 57.99(6) 19_556 25_556 ?
Cr3 Ga2 Cr2 57.99(6) 20_556 25_556 ?
Fe3 Ga2 Cr2 57.99(6) 20_556 25_556 ?
Ga2 Ga2 Cr2 56.56(7) 25_556 25_556 ?
Fe2 Ga2 Fe2 120.56(7) . 25_556 ?
Fe1 Ga2 Fe2 102.89(7) . 25_556 ?
Cr3 Ga2 Fe2 57.99(6) 19_556 25_556 ?
Fe3 Ga2 Fe2 57.99(6) 19_556 25_556 ?
Cr3 Ga2 Fe2 57.99(6) 20_556 25_556 ?
Fe3 Ga2 Fe2 57.99(6) 20_556 25_556 ?
Ga2 Ga2 Fe2 56.56(7) 25_556 25_556 ?
Cr2 Ga2 Fe2 0.00(5) 25_556 25_556 ?
Fe2 Ga2 Cr3 80.46(8) . 3 ?
Fe1 Ga2 Cr3 56.08(5) . 3 ?
Cr3 Ga2 Cr3 104.71(7) 19_556 3 ?
Fe3 Ga2 Cr3 104.71(7) 19_556 3 ?
Cr3 Ga2 Cr3 104.71(7) 20_556 3 ?
Fe3 Ga2 Cr3 104.71(7) 20_556 3 ?
Ga2 Ga2 Cr3 144.46(10) 25_556 3 ?
Cr2 Ga2 Cr3 158.97(9) 25_556 3 ?
Fe2 Ga2 Cr3 158.97(9) 25_556 3 ?
Fe2 Ga3 Cr2 145.86(11) . 21_556 ?
Fe2 Ga3 Fe2 145.86(11) . 21_556 ?
Cr2 Ga3 Fe2 0.000(19) 21_556 21_556 ?
Fe2 Ga3 Cr3 60.12(6) . 7 ?
Cr2 Ga3 Cr3 145.32(6) 21_556 7 ?
Fe2 Ga3 Cr3 145.32(6) 21_556 7 ?
Fe2 Ga3 Fe3 60.12(6) . 7 ?
Cr2 Ga3 Fe3 145.32(6) 21_556 7 ?
Fe2 Ga3 Fe3 145.32(6) 21_556 7 ?
Cr3 Ga3 Fe3 0.00(10) 7 7 ?
Fe2 Ga3 Cr3 145.32(6) . 31 ?
Cr2 Ga3 Cr3 60.12(6) 21_556 31 ?
Fe2 Ga3 Cr3 60.12(6) 21_556 31 ?
Cr3 Ga3 Cr3 112.97(7) 7 31 ?
Fe3 Ga3 Cr3 112.97(7) 7 31 ?
Fe2 Ga3 Fe3 145.32(6) . 31 ?
Cr2 Ga3 Fe3 60.12(6) 21_556 31 ?
Fe2 Ga3 Fe3 60.12(6) 21_556 31 ?
Cr3 Ga3 Fe3 112.97(7) 7 31 ?
Fe3 Ga3 Fe3 112.97(7) 7 31 ?
Cr3 Ga3 Fe3 0.00(10) 31 31 ?
Fe2 Ga3 Fe2 137.59(6) . 8 ?
Cr2 Ga3 Fe2 65.22(7) 21_556 8 ?
Fe2 Ga3 Fe2 65.22(7) 21_556 8 ?
Cr3 Ga3 Fe2 81.17(6) 7 8 ?
Fe3 Ga3 Fe2 81.17(6) 7 8 ?
Cr3 Ga3 Fe2 63.45(6) 31 8 ?
Fe3 Ga3 Fe2 63.45(6) 31 8 ?
Fe2 Ga3 Cr2 137.59(6) . 8 ?
Cr2 Ga3 Cr2 65.22(7) 21_556 8 ?
Fe2 Ga3 Cr2 65.22(7) 21_556 8 ?
Cr3 Ga3 Cr2 81.17(6) 7 8 ?
Fe3 Ga3 Cr2 81.17(6) 7 8 ?
Cr3 Ga3 Cr2 63.45(6) 31 8 ?
Fe3 Ga3 Cr2 63.45(6) 31 8 ?
Fe2 Ga3 Cr2 0.00(11) 8 8 ?
Fe2 Ga3 Fe2 65.22(7) . 32 ?
Cr2 Ga3 Fe2 137.59(6) 21_556 32 ?
Fe2 Ga3 Fe2 137.59(6) 21_556 32 ?
Cr3 Ga3 Fe2 63.45(6) 7 32 ?
Fe3 Ga3 Fe2 63.45(6) 7 32 ?
Cr3 Ga3 Fe2 81.17(6) 31 32 ?
Fe3 Ga3 Fe2 81.17(6) 31 32 ?
Fe2 Ga3 Fe2 114.11(7) 8 32 ?
Cr2 Ga3 Fe2 114.11(7) 8 32 ?
Fe2 Ga3 Cr2 65.22(7) . 32 ?
Cr2 Ga3 Cr2 137.59(6) 21_556 32 ?
Fe2 Ga3 Cr2 137.59(6) 21_556 32 ?
Cr3 Ga3 Cr2 63.45(6) 7 32 ?
Fe3 Ga3 Cr2 63.45(6) 7 32 ?
Cr3 Ga3 Cr2 81.17(6) 31 32 ?
Fe3 Ga3 Cr2 81.17(6) 31 32 ?
Fe2 Ga3 Cr2 114.11(7) 8 32 ?
Cr2 Ga3 Cr2 114.11(7) 8 32 ?
Fe2 Ga3 Cr2 0.00(8) 32 32 ?
Cr3 Fe1 Fe3 0.00(7) 19_556 19_556 ?
Cr3 Fe1 Fe3 180.0 19_556 . ?
Fe3 Fe1 Fe3 180.0 19_556 . ?
Cr3 Fe1 Cr3 65.19(7) 19_556 20_556 ?
Fe3 Fe1 Cr3 65.19(7) 19_556 20_556 ?
Fe3 Fe1 Cr3 114.81(7) . 20_556 ?
Cr3 Fe1 Cr3 114.81(7) 19_556 2 ?
Fe3 Fe1 Cr3 114.81(7) 19_556 2 ?
Fe3 Fe1 Cr3 65.19(7) . 2 ?
Cr3 Fe1 Cr3 180.0 20_556 2 ?
Cr3 Fe1 Fe3 65.19(7) 19_556 20_556 ?
Fe3 Fe1 Fe3 65.19(7) 19_556 20_556 ?
Fe3 Fe1 Fe3 114.81(7) . 20_556 ?
Cr3 Fe1 Fe3 0.00(7) 20_556 20_556 ?
Cr3 Fe1 Fe3 180.0 2 20_556 ?
Cr3 Fe1 Fe3 114.81(7) 19_556 2 ?
Fe3 Fe1 Fe3 114.81(7) 19_556 2 ?
Fe3 Fe1 Fe3 65.19(7) . 2 ?
Cr3 Fe1 Fe3 180.0 20_556 2 ?
Cr3 Fe1 Fe3 0.00(14) 2 2 ?
Fe3 Fe1 Fe3 180.0 20_556 2 ?
Cr3 Fe1 Cr3 65.19(7) 19_556 21_556 ?
Fe3 Fe1 Cr3 65.19(7) 19_556 21_556 ?
Fe3 Fe1 Cr3 114.81(7) . 21_556 ?
Cr3 Fe1 Cr3 65.19(7) 20_556 21_556 ?
Cr3 Fe1 Cr3 114.81(7) 2 21_556 ?
Fe3 Fe1 Cr3 65.19(7) 20_556 21_556 ?
Fe3 Fe1 Cr3 114.81(7) 2 21_556 ?
Cr3 Fe1 Cr3 114.81(7) 19_556 3 ?
Fe3 Fe1 Cr3 114.81(7) 19_556 3 ?
Fe3 Fe1 Cr3 65.19(7) . 3 ?
Cr3 Fe1 Cr3 114.81(7) 20_556 3 ?
Cr3 Fe1 Cr3 65.19(7) 2 3 ?
Fe3 Fe1 Cr3 114.81(7) 20_556 3 ?
Fe3 Fe1 Cr3 65.19(7) 2 3 ?
Cr3 Fe1 Cr3 180.0 21_556 3 ?
Cr3 Fe1 Fe3 65.19(7) 19_556 21_556 ?
Fe3 Fe1 Fe3 65.19(7) 19_556 21_556 ?
Fe3 Fe1 Fe3 114.81(7) . 21_556 ?
Cr3 Fe1 Fe3 65.19(7) 20_556 21_556 ?
Cr3 Fe1 Fe3 114.81(7) 2 21_556 ?
Fe3 Fe1 Fe3 65.19(7) 20_556 21_556 ?
Fe3 Fe1 Fe3 114.81(7) 2 21_556 ?
Cr3 Fe1 Fe3 0.00(14) 21_556 21_556 ?
Cr3 Fe1 Fe3 180.0 3 21_556 ?
Cr3 Fe1 Fe3 114.81(7) 19_556 3 ?
Fe3 Fe1 Fe3 114.81(7) 19_556 3 ?
Fe3 Fe1 Fe3 65.19(7) . 3 ?
Cr3 Fe1 Fe3 114.81(7) 20_556 3 ?
Cr3 Fe1 Fe3 65.19(7) 2 3 ?
Fe3 Fe1 Fe3 114.81(7) 20_556 3 ?
Fe3 Fe1 Fe3 65.19(7) 2 3 ?
Cr3 Fe1 Fe3 180.0 21_556 3 ?
Cr3 Fe1 Fe3 0.00(6) 3 3 ?
Fe3 Fe1 Fe3 180.0 21_556 3 ?
Ga2 Fe2 Ga3 71.75(5) . . ?
Ga2 Fe2 Ga3 71.75(5) . 20_556 ?
Ga3 Fe2 Ga3 140.34(10) . 20_556 ?
Ga2 Fe2 Cr3 108.51(8) . 7 ?
Ga3 Fe2 Cr3 60.36(6) . 7 ?
Ga3 Fe2 Cr3 119.16(8) 20_556 7 ?
Ga2 Fe2 Fe3 108.51(8) . 7 ?
Ga3 Fe2 Fe3 60.36(6) . 7 ?
Ga3 Fe2 Fe3 119.16(8) 20_556 7 ?
Cr3 Fe2 Fe3 0.00(8) 7 7 ?
Ga2 Fe2 Cr3 108.51(8) . 8 ?
Ga3 Fe2 Cr3 119.16(8) . 8 ?
Ga3 Fe2 Cr3 60.36(6) 20_556 8 ?
Cr3 Fe2 Cr3 62.92(10) 7 8 ?
Fe3 Fe2 Cr3 62.92(10) 7 8 ?
Ga2 Fe2 Fe3 108.51(8) . 8 ?
Ga3 Fe2 Fe3 119.16(8) . 8 ?
Ga3 Fe2 Fe3 60.36(6) 20_556 8 ?
Cr3 Fe2 Fe3 62.92(10) 7 8 ?
Fe3 Fe2 Fe3 62.92(10) 7 8 ?
Cr3 Fe2 Fe3 0.00(11) 8 8 ?
Ga2 Fe2 Ga1 163.18(9) . 7 ?
Ga3 Fe2 Ga1 105.20(6) . 7 ?
Ga3 Fe2 Ga1 105.20(6) 20_556 7 ?
Cr3 Fe2 Ga1 57.79(6) 7 7 ?
Fe3 Fe2 Ga1 57.79(6) 7 7 ?
Cr3 Fe2 Ga1 57.80(6) 8 7 ?
Fe3 Fe2 Ga1 57.80(6) 8 7 ?
Ga2 Fe2 Ga3 90.61(7) . 15_554 ?
Ga3 Fe2 Ga3 66.49(4) . 15_554 ?
Ga3 Fe2 Ga3 128.62(7) 20_556 15_554 ?
Cr3 Fe2 Ga3 112.16(5) 7 15_554 ?
Fe3 Fe2 Ga3 112.16(5) 7 15_554 ?
Cr3 Fe2 Ga3 160.87(9) 8 15_554 ?
Fe3 Fe2 Ga3 160.87(9) 8 15_554 ?
Ga1 Fe2 Ga3 103.45(6) 7 15_554 ?
Ga2 Fe2 Ga3 90.61(7) . 33_545 ?
Ga3 Fe2 Ga3 128.62(7) . 33_545 ?
Ga3 Fe2 Ga3 66.49(4) 20_556 33_545 ?
Cr3 Fe2 Ga3 160.87(9) 7 33_545 ?
Fe3 Fe2 Ga3 160.87(9) 7 33_545 ?
Cr3 Fe2 Ga3 112.16(5) 8 33_545 ?
Fe3 Fe2 Ga3 112.16(5) 8 33_545 ?
Ga1 Fe2 Ga3 103.45(6) 7 33_545 ?
Ga3 Fe2 Ga3 65.89(7) 15_554 33_545 ?
Ga2 Fe2 Ga2 59.44(7) . 25_556 ?
Ga3 Fe2 Ga2 74.25(4) . 25_556 ?
Ga3 Fe2 Ga2 74.25(4) 20_556 25_556 ?
Cr3 Fe2 Ga2 58.65(6) 7 25_556 ?
Fe3 Fe2 Ga2 58.65(6) 7 25_556 ?
Cr3 Fe2 Ga2 58.65(6) 8 25_556 ?
Fe3 Fe2 Ga2 58.65(6) 8 25_556 ?
Ga1 Fe2 Ga2 103.75(8) 7 25_556 ?
Ga3 Fe2 Ga2 136.71(6) 15_554 25_556 ?
Ga3 Fe2 Ga2 136.72(6) 33_545 25_556 ?
Ga2 Fe2 Cr3 141.00(10) . 27 ?
Ga3 Fe2 Cr3 108.99(4) . 27 ?
Ga3 Fe2 Cr3 108.99(4) 20_556 27 ?
Cr3 Fe2 Cr3 104.56(9) 7 27 ?
Fe3 Fe2 Cr3 104.56(9) 7 27 ?
Cr3 Fe2 Cr3 104.57(9) 8 27 ?
Fe3 Fe2 Cr3 104.57(9) 8 27 ?
Ga1 Fe2 Cr3 55.81(6) 7 27 ?
Ga3 Fe2 Cr3 57.57(5) 15_554 27 ?
Ga3 Fe2 Cr3 57.57(5) 33_545 27 ?
Ga2 Fe2 Cr3 159.56(10) 25_556 27 ?
Ga1 Fe3 Fe1 103.06(7) . . ?
Ga1 Fe3 Cr2 61.32(6) . 13_444 ?
Fe1 Fe3 Cr2 109.72(6) . 13_444 ?
Ga1 Fe3 Fe2 61.32(6) . 13_444 ?
Fe1 Fe3 Fe2 109.72(6) . 13_444 ?
Cr2 Fe3 Fe2 0.00(17) 13_444 13_444 ?
Ga1 Fe3 Cr2 61.32(6) . 15_554 ?
Fe1 Fe3 Cr2 109.72(6) . 15_554 ?
Cr2 Fe3 Cr2 115.40(11) 13_444 15_554 ?
Fe2 Fe3 Cr2 115.40(11) 13_444 15_554 ?
Ga1 Fe3 Fe2 61.32(6) . 15_554 ?
Fe1 Fe3 Fe2 109.72(6) . 15_554 ?
Cr2 Fe3 Fe2 115.40(11) 13_444 15_554 ?
Fe2 Fe3 Fe2 115.40(11) 13_444 15_554 ?
Cr2 Fe3 Fe2 0.00(13) 15_554 15_554 ?
Ga1 Fe3 Ga3 107.29(6) . 13_444 ?
Fe1 Fe3 Ga3 133.76(6) . 13_444 ?
Cr2 Fe3 Ga3 59.52(4) 13_444 13_444 ?
Fe2 Fe3 Ga3 59.52(4) 13_444 13_444 ?
Cr2 Fe3 Ga3 115.23(7) 15_554 13_444 ?
Fe2 Fe3 Ga3 115.23(7) 15_554 13_444 ?
Ga1 Fe3 Ga3 107.29(6) . 31 ?
Fe1 Fe3 Ga3 133.76(6) . 31 ?
Cr2 Fe3 Ga3 115.23(7) 13_444 31 ?
Fe2 Fe3 Ga3 115.23(7) 13_444 31 ?
Cr2 Fe3 Ga3 59.52(4) 15_554 31 ?
Fe2 Fe3 Ga3 59.52(4) 15_554 31 ?
Ga3 Fe3 Ga3 67.03(7) 13_444 31 ?
Ga1 Fe3 Ga2 110.10(5) . 21_556 ?
Fe1 Fe3 Ga2 61.07(5) . 21_556 ?
Cr2 Fe3 Ga2 166.95(9) 13_444 21_556 ?
Fe2 Fe3 Ga2 166.95(9) 13_444 21_556 ?
Cr2 Fe3 Ga2 63.36(5) 15_554 21_556 ?
Fe2 Fe3 Ga2 63.36(5) 15_554 21_556 ?
Ga3 Fe3 Ga2 133.42(8) 13_444 21_556 ?
Ga3 Fe3 Ga2 75.99(4) 31 21_556 ?
Ga1 Fe3 Ga2 110.10(5) . 19_556 ?
Fe1 Fe3 Ga2 61.07(5) . 19_556 ?
Cr2 Fe3 Ga2 63.36(5) 13_444 19_556 ?
Fe2 Fe3 Ga2 63.36(5) 13_444 19_556 ?
Cr2 Fe3 Ga2 166.95(9) 15_554 19_556 ?
Fe2 Fe3 Ga2 166.95(9) 15_554 19_556 ?
Ga3 Fe3 Ga2 75.99(4) 13_444 19_556 ?
Ga3 Fe3 Ga2 133.41(8) 31 19_556 ?
Ga2 Fe3 Ga2 114.59(9) 21_556 19_556 ?
Ga1 Fe3 Cr3 57.40(4) . 3 ?
Fe1 Fe3 Cr3 57.40(4) . 3 ?
Cr2 Fe3 Cr3 108.87(5) 13_444 3 ?
Fe2 Fe3 Cr3 108.87(5) 13_444 3 ?
Cr2 Fe3 Cr3 58.54(5) 15_554 3 ?
Fe2 Fe3 Cr3 58.54(5) 15_554 3 ?
Ga3 Fe3 Cr3 164.65(4) 13_444 3 ?
Ga3 Fe3 Cr3 114.34(4) 31 3 ?
Ga2 Fe3 Cr3 58.79(5) 21_556 3 ?
Ga2 Fe3 Cr3 108.86(5) 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 Cr3 2.5057(19) 19 ?
Ga1 Fe3 2.5057(19) 19 ?
Ga1 Cr3 2.5057(19) 21 ?
Ga1 Cr3 2.5057(19) 3 ?
Ga1 Fe3 2.5057(19) 21 ?
Ga1 Fe3 2.5057(19) 3 ?
Ga1 Cr3 2.5057(19) 20 ?
Ga1 Cr3 2.5057(19) 2 ?
Ga1 Fe3 2.5057(19) 20 ?
Ga1 Fe3 2.5057(19) 2 ?
Ga1 Fe3 2.5057(19) . ?
Ga2 Fe2 2.532(3) . ?
Ga2 Fe1 2.5984(16) . ?
Ga2 Cr3 2.6054(16) 19_556 ?
Ga2 Fe3 2.6054(16) 19_556 ?
Ga2 Cr3 2.6055(16) 20_556 ?
Ga2 Fe3 2.6055(16) 20_556 ?
Ga2 Ga2 2.613(3) 25_556 ?
Ga2 Cr2 2.727(2) 25_556 ?
Ga2 Fe2 2.727(2) 25_556 ?
Ga2 Cr3 2.727(2) 3 ?
Ga3 Fe2 2.5715(9) . ?
Ga3 Cr2 2.5715(9) 21_556 ?
Ga3 Fe2 2.5715(9) 21_556 ?
Ga3 Cr3 2.5933(18) 7 ?
Ga3 Fe3 2.5933(18) 7 ?
Ga3 Cr3 2.5933(18) 31 ?
Ga3 Fe3 2.5933(18) 31 ?
Ga3 Fe2 2.6332(19) 8 ?
Ga3 Cr2 2.6332(19) 8 ?
Ga3 Fe2 2.6332(19) 32 ?
Ga3 Cr2 2.6332(19) 32 ?
Fe1 Cr3 2.5063(19) 19_556 ?
Fe1 Fe3 2.5063(19) 19_556 ?
Fe1 Fe3 2.5063(19) . ?
Fe1 Cr3 2.5064(19) 20_556 ?
Fe1 Cr3 2.5064(19) 2 ?
Fe1 Fe3 2.5064(19) 20_556 ?
Fe1 Fe3 2.5064(19) 2 ?
Fe1 Cr3 2.5064(19) 21_556 ?
Fe1 Cr3 2.5064(19) 3 ?
Fe1 Fe3 2.5064(19) 21_556 ?
Fe1 Fe3 2.5064(19) 3 ?
Fe2 Ga3 2.5715(9) 20_556 ?
Fe2 Cr3 2.587(2) 7 ?
Fe2 Fe3 2.587(2) 7 ?
Fe2 Cr3 2.587(2) 8 ?
Fe2 Fe3 2.587(2) 8 ?
Fe2 Ga1 2.598(2) 7 ?
Fe2 Ga3 2.6331(19) 15_554 ?
Fe2 Ga3 2.6331(19) 33_545 ?
Fe2 Ga2 2.727(2) 25_556 ?
Fe2 Cr3 2.748(3) 27 ?
Fe3 Cr2 2.587(2) 13_444 ?
Fe3 Fe2 2.587(2) 13_444 ?
Fe3 Cr2 2.587(2) 15_554 ?
Fe3 Fe2 2.587(2) 15_554 ?
Fe3 Ga3 2.5932(18) 13_444 ?
Fe3 Ga3 2.5932(18) 31 ?
Fe3 Ga2 2.6054(16) 21_556 ?
Fe3 Ga2 2.6054(16) 19_556 ?
Fe3 Cr3 2.700(3) 3 ?
