#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:57:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179221 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/45/4314516.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_4314516
loop_
_publ_author_name
'Brenton L. Drake'
'Fernande Grandjean'
'Michael J. Kangas'
'Edem K. Okudzeto'
'Amar B. Karki'
'Moulay T. Sougrati'
'David P. Young'
'Gary J. Long'
'Julia Y. Chan'
_publ_section_title
;
 Crystal Growth, Transport, and the Structural and Magnetic Properties of
 Ln4FeGa12 with Ln = Y, Tb, Dy, Ho, and Er
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              445
_journal_page_last               456
_journal_paper_doi               10.1021/ic9013202
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'Er4 Fe0.67 Ga12'
_chemical_formula_sum            'Er4 Fe0.67 Ga12'
_chemical_formula_weight         1543.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4760(3)
_cell_length_b                   8.4760(3)
_cell_length_c                   8.4760(3)
_cell_measurement_reflns_used    2130
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      34.972
_cell_measurement_theta_min      2.546
_cell_volume                     608.94(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3766
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.88
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    53.981
_exptl_absorpt_correction_T_max  0.2943
_exptl_absorpt_correction_T_min  0.2213
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    8.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1323
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.998
_refine_diff_density_min         -4.102
_refine_diff_density_rms         0.363
_refine_ls_extinction_coef       0.00075(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   1.161
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0304
_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+39.2741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0528
_reflns_number_gt                126
_reflns_number_total             159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9013202_si_003.cif
_cod_data_source_block           shelxl
_cod_database_code               4314516
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, z, y'
'y, -z, x'
'y, x, -z'
'x, -z, y'
'-z, y, x'
'z, x, -y'
'y, z, -x'
'z, y, -x'
'-z, x, -y'
'x, z, -y'
'y, -z, -x'
'x, -z, -y'
'-z, y, -x'
'x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, -x, -z'
'-y, -z, -x'
'-x, -y, z'
'-y, -x, -z'
'-z, -x, -y'
'-z, -y, -x'
'z, -x, -y'
'x+1/2, y+1/2, z+1/2'
'x+1/2, z+1/2, y+1/2'
'y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'x+1/2, -z+1/2, y+1/2'
'-z+1/2, y+1/2, x+1/2'
'z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, -x+1/2'
'z+1/2, y+1/2, -x+1/2'
'-z+1/2, x+1/2, -y+1/2'
'x+1/2, z+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1/2'
'x+1/2, -z+1/2, -y+1/2'
'-z+1/2, y+1/2, -x+1/2'
'x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+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, -z+1/2, -x+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-x, -y, -z'
'-x, -z, -y'
'-y, z, -x'
'-y, -x, z'
'-x, z, -y'
'z, -y, -x'
'-z, -x, y'
'-y, -z, x'
'-z, -y, x'
'z, -x, y'
'-x, -z, y'
'-y, z, x'
'-x, z, y'
'z, -y, x'
'-x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, x, z'
'y, z, x'
'x, y, -z'
'y, x, z'
'z, x, y'
'z, y, x'
'-z, x, y'
'-x+1/2, -y+1/2, -z+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'-y+1/2, z+1/2, -x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-x+1/2, z+1/2, -y+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, x+1/2'
'-z+1/2, -y+1/2, x+1/2'
'z+1/2, -x+1/2, y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'-y+1/2, z+1/2, x+1/2'
'-x+1/2, z+1/2, y+1/2'
'z+1/2, -y+1/2, x+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+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, z+1/2, x+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, x+1/2, z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, y+1/2, x+1/2'
'-z+1/2, x+1/2, y+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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.2500 0.2500 0.2500 0.0080(2) Uani 1 12 d S . .
Fe1 Fe 0.0000 0.0000 0.0000 0.007(4) Uani 0.38(3) 48 d SP . .
Ga1 Ga 0.2500 0.0000 0.5000 0.0144(4) Uani 1 8 d S . .
Ga2 Ga 0.280(4) 0.0000 0.0000 0.017(4) Uani 0.50 8 d SP . .
Ga3 Ga 0.249(4) 0.0000 0.0000 0.017(4) Uani 0.50 8 d SP . .
Fe2 Fe 0.5000 0.0000 0.0000 0.010(9) Uani 0.096(16) 16 d SP . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Er Er -0.2586 4.9576 '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
Ga1 Er1 Ga1 120.0 76_554 . ?
Ga1 Er1 Ga1 180.0 76_554 4_556 ?
Ga1 Er1 Ga1 60.0 . 4_556 ?
Ga1 Er1 Ga1 60.0 76_554 75_545 ?
Ga1 Er1 Ga1 60.0 . 75_545 ?
Ga1 Er1 Ga1 120.0 4_556 75_545 ?
Ga1 Er1 Ga1 60.0 76_554 73 ?
Ga1 Er1 Ga1 180.0 . 73 ?
Ga1 Er1 Ga1 120.0 4_556 73 ?
Ga1 Er1 Ga1 120.0 75_545 73 ?
Ga1 Er1 Ga1 120.0 76_554 3_565 ?
Ga1 Er1 Ga1 120.0 . 3_565 ?
Ga1 Er1 Ga1 60.0 4_556 3_565 ?
Ga1 Er1 Ga1 180.0 75_545 3_565 ?
Ga1 Er1 Ga1 60.0 73 3_565 ?
Ga1 Er1 Ga3 90.000(2) 76_554 76 ?
Ga1 Er1 Ga3 60.1(6) . 76 ?
Ga1 Er1 Ga3 90.0 4_556 76 ?
Ga1 Er1 Ga3 60.1(6) 75_545 76 ?
Ga1 Er1 Ga3 119.9(6) 73 76 ?
Ga1 Er1 Ga3 119.9(6) 3_565 76 ?
Ga1 Er1 Ga3 60.1(6) 76_554 . ?
Ga1 Er1 Ga3 90.000(1) . . ?
Ga1 Er1 Ga3 119.9(6) 4_556 . ?
Ga1 Er1 Ga3 60.1(6) 75_545 . ?
Ga1 Er1 Ga3 90.0 73 . ?
Ga1 Er1 Ga3 119.9(6) 3_565 . ?
Ga3 Er1 Ga3 120.2(11) 76 . ?
Ga1 Er1 Ga3 90.0 76_554 4 ?
Ga1 Er1 Ga3 119.9(6) . 4 ?
Ga1 Er1 Ga3 90.000(2) 4_556 4 ?
Ga1 Er1 Ga3 119.9(6) 75_545 4 ?
Ga1 Er1 Ga3 60.1(6) 73 4 ?
Ga1 Er1 Ga3 60.1(6) 3_565 4 ?
Ga3 Er1 Ga3 180.0 76 4 ?
Ga3 Er1 Ga3 59.8(11) . 4 ?
Ga1 Er1 Ga3 60.1(6) 76_554 75 ?
Ga1 Er1 Ga3 119.9(6) . 75 ?
Ga1 Er1 Ga3 119.9(6) 4_556 75 ?
Ga1 Er1 Ga3 90.000(2) 75_545 75 ?
Ga1 Er1 Ga3 60.1(6) 73 75 ?
Ga1 Er1 Ga3 90.000(1) 3_565 75 ?
Ga3 Er1 Ga3 59.8(11) 76 75 ?
Ga3 Er1 Ga3 120.2(11) . 75 ?
Ga3 Er1 Ga3 120.2(11) 4 75 ?
Ga1 Er1 Ga3 119.9(6) 76_554 3 ?
Ga1 Er1 Ga3 60.1(6) . 3 ?
Ga1 Er1 Ga3 60.1(6) 4_556 3 ?
Ga1 Er1 Ga3 90.000(1) 75_545 3 ?
Ga1 Er1 Ga3 119.9(6) 73 3 ?
Ga1 Er1 Ga3 90.000(2) 3_565 3 ?
Ga3 Er1 Ga3 120.2(11) 76 3 ?
Ga3 Er1 Ga3 59.8(11) . 3 ?
Ga3 Er1 Ga3 59.8(11) 4 3 ?
Ga3 Er1 Ga3 180.0 75 3 ?
Ga1 Er1 Ga3 119.9(6) 76_554 73 ?
Ga1 Er1 Ga3 90.0 . 73 ?
Ga1 Er1 Ga3 60.1(6) 4_556 73 ?
Ga1 Er1 Ga3 119.9(6) 75_545 73 ?
Ga1 Er1 Ga3 90.000(1) 73 73 ?
Ga1 Er1 Ga3 60.1(6) 3_565 73 ?
Ga3 Er1 Ga3 59.8(11) 76 73 ?
Ga3 Er1 Ga3 180.000(2) . 73 ?
Ga3 Er1 Ga3 120.2(11) 4 73 ?
Ga3 Er1 Ga3 59.8(11) 75 73 ?
Ga3 Er1 Ga3 120.2(11) 3 73 ?
Ga3 Fe1 Ga3 180.000(1) 52 4 ?
Ga3 Fe1 Ga3 90.000(1) 52 51 ?
Ga3 Fe1 Ga3 90.000(1) 4 51 ?
Ga3 Fe1 Ga3 90.000(1) 52 3 ?
Ga3 Fe1 Ga3 90.000(1) 4 3 ?
Ga3 Fe1 Ga3 180.000(1) 51 3 ?
Ga3 Fe1 Ga3 90.0 52 49 ?
Ga3 Fe1 Ga3 90.0 4 49 ?
Ga3 Fe1 Ga3 90.0 51 49 ?
Ga3 Fe1 Ga3 90.0 3 49 ?
Ga3 Fe1 Ga3 90.0 52 . ?
Ga3 Fe1 Ga3 90.0 4 . ?
Ga3 Fe1 Ga3 90.0 51 . ?
Ga3 Fe1 Ga3 90.0 3 . ?
Ga3 Fe1 Ga3 180.0 49 . ?
Ga3 Fe1 Ga2 180.000(1) 52 4 ?
Ga3 Fe1 Ga2 0.000(1) 4 4 ?
Ga3 Fe1 Ga2 90.0 51 4 ?
Ga3 Fe1 Ga2 90.0 3 4 ?
Ga3 Fe1 Ga2 90.000(1) 49 4 ?
Ga3 Fe1 Ga2 90.000(1) . 4 ?
Ga3 Fe1 Ga2 0.000(1) 52 52 ?
Ga3 Fe1 Ga2 180.000(1) 4 52 ?
Ga3 Fe1 Ga2 90.0 51 52 ?
Ga3 Fe1 Ga2 90.0 3 52 ?
Ga3 Fe1 Ga2 90.000(1) 49 52 ?
Ga3 Fe1 Ga2 90.000(1) . 52 ?
Ga2 Fe1 Ga2 180.000(1) 4 52 ?
Ga3 Fe1 Ga2 90.000(1) 52 51 ?
Ga3 Fe1 Ga2 90.000(1) 4 51 ?
Ga3 Fe1 Ga2 0.000(1) 51 51 ?
Ga3 Fe1 Ga2 180.000(1) 3 51 ?
Ga3 Fe1 Ga2 90.000(1) 49 51 ?
Ga3 Fe1 Ga2 90.000(1) . 51 ?
Ga2 Fe1 Ga2 90.000(1) 4 51 ?
Ga2 Fe1 Ga2 90.000(1) 52 51 ?
Ga3 Fe1 Ga2 90.000(1) 52 3 ?
Ga3 Fe1 Ga2 90.000(1) 4 3 ?
Ga3 Fe1 Ga2 180.000(1) 51 3 ?
Ga3 Fe1 Ga2 0.000(1) 3 3 ?
Ga3 Fe1 Ga2 90.000(1) 49 3 ?
Ga3 Fe1 Ga2 90.000(1) . 3 ?
Ga2 Fe1 Ga2 90.000(1) 4 3 ?
Ga2 Fe1 Ga2 90.000(1) 52 3 ?
Ga2 Fe1 Ga2 180.000(1) 51 3 ?
Ga3 Fe1 Ga2 90.0 52 49 ?
Ga3 Fe1 Ga2 90.0 4 49 ?
Ga3 Fe1 Ga2 90.0 51 49 ?
Ga3 Fe1 Ga2 90.0 3 49 ?
Ga3 Fe1 Ga2 0.0 49 49 ?
Ga3 Fe1 Ga2 180.0 . 49 ?
Ga2 Fe1 Ga2 90.0 4 49 ?
Ga2 Fe1 Ga2 90.0 52 49 ?
Ga2 Fe1 Ga2 90.0 51 49 ?
Ga2 Fe1 Ga2 90.0 3 49 ?
Ga3 Fe1 Ga2 90.0 52 . ?
Ga3 Fe1 Ga2 90.0 4 . ?
Ga3 Fe1 Ga2 90.0 51 . ?
Ga3 Fe1 Ga2 90.0 3 . ?
Ga3 Fe1 Ga2 180.0 49 . ?
Ga3 Fe1 Ga2 0.0 . . ?
Ga2 Fe1 Ga2 90.0 4 . ?
Ga2 Fe1 Ga2 90.0 52 . ?
Ga2 Fe1 Ga2 90.0 51 . ?
Ga2 Fe1 Ga2 90.0 3 . ?
Ga2 Fe1 Ga2 180.0 49 . ?
Fe2 Ga1 Fe2 180.0 28_545 3 ?
Fe2 Ga1 Ga2 41.3(5) 28_545 76 ?
Fe2 Ga1 Ga2 138.7(5) 3 76 ?
Fe2 Ga1 Ga2 138.7(5) 28_545 3 ?
Fe2 Ga1 Ga2 41.3(5) 3 3 ?
Ga2 Ga1 Ga2 124.3(7) 76 3 ?
Fe2 Ga1 Ga2 41.3(5) 28_545 28_545 ?
Fe2 Ga1 Ga2 138.7(5) 3 28_545 ?
Ga2 Ga1 Ga2 82.7(11) 76 28_545 ?
Ga2 Ga1 Ga2 124.3(7) 3 28_545 ?
Fe2 Ga1 Ga2 138.7(5) 28_545 51_556 ?
Fe2 Ga1 Ga2 41.3(5) 3 51_556 ?
Ga2 Ga1 Ga2 124.3(7) 76 51_556 ?
Ga2 Ga1 Ga2 82.7(11) 3 51_556 ?
Ga2 Ga1 Ga2 124.3(6) 28_545 51_556 ?
Fe2 Ga1 Er1 90.0 28_545 3 ?
Fe2 Ga1 Er1 90.0 3 3 ?
Ga2 Ga1 Er1 117.8(3) 76 3 ?
Ga2 Ga1 Er1 62.2(3) 3 3 ?
Ga2 Ga1 Er1 62.2(3) 28_545 3 ?
Ga2 Ga1 Er1 117.8(3) 51_556 3 ?
Fe2 Ga1 Er1 90.0 28_545 4_556 ?
Fe2 Ga1 Er1 90.0 3 4_556 ?
Ga2 Ga1 Er1 62.2(3) 76 4_556 ?
Ga2 Ga1 Er1 117.8(3) 3 4_556 ?
Ga2 Ga1 Er1 117.8(3) 28_545 4_556 ?
Ga2 Ga1 Er1 62.2(3) 51_556 4_556 ?
Er1 Ga1 Er1 180.0 3 4_556 ?
Fe2 Ga1 Ga1 135.0 28_545 52 ?
Fe2 Ga1 Ga1 45.0 3 52 ?
Ga2 Ga1 Ga1 176.3(5) 76 52 ?
Ga2 Ga1 Ga1 57.9(3) 3 52 ?
Ga2 Ga1 Ga1 93.7(5) 28_545 52 ?
Ga2 Ga1 Ga1 57.9(3) 51_556 52 ?
Er1 Ga1 Ga1 60.0 3 52 ?
Er1 Ga1 Ga1 120.0 4_556 52 ?
Fe2 Ga1 Ga1 45.0 28_545 27 ?
Fe2 Ga1 Ga1 135.0 3 27 ?
Ga2 Ga1 Ga1 57.9(3) 76 27 ?
Ga2 Ga1 Ga1 176.3(5) 3 27 ?
Ga2 Ga1 Ga1 57.9(3) 28_545 27 ?
Ga2 Ga1 Ga1 93.7(5) 51_556 27 ?
Er1 Ga1 Ga1 120.0 3 27 ?
Er1 Ga1 Ga1 60.0 4_556 27 ?
Ga1 Ga1 Ga1 120.0 52 27 ?
Fe2 Ga1 Er1 90.0 28_545 . ?
Fe2 Ga1 Er1 90.0 3 . ?
Ga2 Ga1 Er1 62.2(3) 76 . ?
Ga2 Ga1 Er1 62.2(3) 3 . ?
Ga2 Ga1 Er1 117.8(3) 28_545 . ?
Ga2 Ga1 Er1 117.8(3) 51_556 . ?
Er1 Ga1 Er1 90.0 3 . ?
Er1 Ga1 Er1 90.0 4_556 . ?
Ga1 Ga1 Er1 120.0 52 . ?
Ga1 Ga1 Er1 120.0 27 . ?
Fe2 Ga1 Ga1 45.0 28_545 75_545 ?
Fe2 Ga1 Ga1 135.0 3 75_545 ?
Ga2 Ga1 Ga1 57.9(3) 76 75_545 ?
Ga2 Ga1 Ga1 93.7(5) 3 75_545 ?
Ga2 Ga1 Ga1 57.9(3) 28_545 75_545 ?
Ga2 Ga1 Ga1 176.3(5) 51_556 75_545 ?
Er1 Ga1 Ga1 60.0 3 75_545 ?
Er1 Ga1 Ga1 120.0 4_556 75_545 ?
Ga1 Ga1 Ga1 120.0 52 75_545 ?
Ga1 Ga1 Ga1 90.0 27 75_545 ?
Er1 Ga1 Ga1 60.0 . 75_545 ?
Fe2 Ga2 Fe1 180.0 . . ?
Fe2 Ga2 Ga1 48.7(5) . 76_554 ?
Fe1 Ga2 Ga1 131.3(5) . 76_554 ?
Fe2 Ga2 Ga1 48.7(5) . 75_545 ?
Fe1 Ga2 Ga1 131.3(5) . 75_545 ?
Ga1 Ga2 Ga1 64.1(6) 76_554 75_545 ?
Fe2 Ga2 Ga1 48.7(5) . 28_545 ?
Fe1 Ga2 Ga1 131.3(5) . 28_545 ?
Ga1 Ga2 Ga1 97.3(11) 76_554 28_545 ?
Ga1 Ga2 Ga1 64.1(6) 75_545 28_545 ?
Fe2 Ga2 Ga1 48.7(5) . 27_554 ?
Fe1 Ga2 Ga1 131.3(5) . 27_554 ?
Ga1 Ga2 Ga1 64.1(6) 76_554 27_554 ?
Ga1 Ga2 Ga1 97.3(11) 75_545 27_554 ?
Ga1 Ga2 Ga1 64.1(6) 28_545 27_554 ?
Fe2 Ga2 Er1 94.9(7) . 30_544 ?
Fe1 Ga2 Er1 85.1(7) . 30_544 ?
Ga1 Ga2 Er1 125.8(8) 76_554 30_544 ?
Ga1 Ga2 Er1 125.8(8) 75_545 30_544 ?
Ga1 Ga2 Er1 61.8(2) 28_545 30_544 ?
Ga1 Ga2 Er1 61.8(2) 27_554 30_544 ?
Fe2 Ga2 Er1 94.9(7) . . ?
Fe1 Ga2 Er1 85.1(7) . . ?
Ga1 Ga2 Er1 61.8(2) 76_554 . ?
Ga1 Ga2 Er1 61.8(2) 75_545 . ?
Ga1 Ga2 Er1 125.8(8) 28_545 . ?
Ga1 Ga2 Er1 125.8(8) 27_554 . ?
Er1 Ga2 Er1 170.3(13) 30_544 . ?
Fe2 Ga2 Er1 94.9(7) . 3 ?
Fe1 Ga2 Er1 85.1(7) . 3 ?
Ga1 Ga2 Er1 125.8(8) 76_554 3 ?
Ga1 Ga2 Er1 61.8(2) 75_545 3 ?
Ga1 Ga2 Er1 61.8(2) 28_545 3 ?
Ga1 Ga2 Er1 125.8(8) 27_554 3 ?
Er1 Ga2 Er1 89.59(11) 30_544 3 ?
Er1 Ga2 Er1 89.59(11) . 3 ?
Fe2 Ga2 Er1 94.9(7) . 4 ?
Fe1 Ga2 Er1 85.1(7) . 4 ?
Ga1 Ga2 Er1 61.8(2) 76_554 4 ?
Ga1 Ga2 Er1 125.8(8) 75_545 4 ?
Ga1 Ga2 Er1 125.8(8) 28_545 4 ?
Ga1 Ga2 Er1 61.8(2) 27_554 4 ?
Er1 Ga2 Er1 89.59(11) 30_544 4 ?
Er1 Ga2 Er1 89.59(11) . 4 ?
Er1 Ga2 Er1 170.3(13) 3 4 ?
Fe1 Ga3 Fe2 180.0 . . ?
Fe1 Ga3 Ga3 45.0 . 52 ?
Fe2 Ga3 Ga3 135.0 . 52 ?
Fe1 Ga3 Ga3 45.0 . 51 ?
Fe2 Ga3 Ga3 135.0 . 51 ?
Ga3 Ga3 Ga3 60.000(1) 52 51 ?
Fe1 Ga3 Ga3 45.000(1) . 4 ?
Fe2 Ga3 Ga3 135.000(1) . 4 ?
Ga3 Ga3 Ga3 90.000(2) 52 4 ?
Ga3 Ga3 Ga3 60.000(1) 51 4 ?
Fe1 Ga3 Ga3 45.000(1) . 3 ?
Fe2 Ga3 Ga3 135.000(1) . 3 ?
Ga3 Ga3 Ga3 60.000(1) 52 3 ?
Ga3 Ga3 Ga3 90.000(2) 51 3 ?
Ga3 Ga3 Ga3 60.000(1) 4 3 ?
Fe1 Ga3 Er1 90.1(7) . . ?
Fe2 Ga3 Er1 89.9(7) . . ?
Ga3 Ga3 Er1 120.1(6) 52 . ?
Ga3 Ga3 Er1 120.1(6) 51 . ?
Ga3 Ga3 Er1 60.1(6) 4 . ?
Ga3 Ga3 Er1 60.1(6) 3 . ?
Fe1 Ga3 Er1 90.1(7) . 30_544 ?
Fe2 Ga3 Er1 89.9(7) . 30_544 ?
Ga3 Ga3 Er1 60.1(6) 52 30_544 ?
Ga3 Ga3 Er1 60.1(6) 51 30_544 ?
Ga3 Ga3 Er1 120.1(6) 4 30_544 ?
Ga3 Ga3 Er1 120.1(6) 3 30_544 ?
Er1 Ga3 Er1 179.7(14) . 30_544 ?
Fe1 Ga3 Er1 90.1(7) . 4 ?
Fe2 Ga3 Er1 89.9(7) . 4 ?
Ga3 Ga3 Er1 120.1(6) 52 4 ?
Ga3 Ga3 Er1 60.1(6) 51 4 ?
Ga3 Ga3 Er1 60.1(6) 4 4 ?
Ga3 Ga3 Er1 120.1(6) 3 4 ?
Er1 Ga3 Er1 90.000(3) . 4 ?
Er1 Ga3 Er1 90.000(3) 30_544 4 ?
Fe1 Ga3 Er1 90.1(7) . 3 ?
Fe2 Ga3 Er1 89.9(7) . 3 ?
Ga3 Ga3 Er1 60.1(6) 52 3 ?
Ga3 Ga3 Er1 120.1(6) 51 3 ?
Ga3 Ga3 Er1 120.1(6) 4 3 ?
Ga3 Ga3 Er1 60.1(6) 3 3 ?
Er1 Ga3 Er1 90.000(3) . 3 ?
Er1 Ga3 Er1 90.000(3) 30_544 3 ?
Er1 Ga3 Er1 179.7(14) 4 3 ?
Fe1 Ga3 Ga1 135.1(5) . 76_554 ?
Fe2 Ga3 Ga1 44.9(5) . 76_554 ?
Ga3 Ga3 Ga1 179.9(5) 52 76_554 ?
Ga3 Ga3 Ga1 120.1(3) 51 76_554 ?
Ga3 Ga3 Ga1 90.1(5) 4 76_554 ?
Ga3 Ga3 Ga1 120.1(3) 3 76_554 ?
Er1 Ga3 Ga1 59.9(3) . 76_554 ?
Er1 Ga3 Ga1 119.8(8) 30_544 76_554 ?
Er1 Ga3 Ga1 59.9(3) 4 76_554 ?
Er1 Ga3 Ga1 119.8(8) 3 76_554 ?
Fe1 Ga3 Ga1 135.1(5) . 75_545 ?
Fe2 Ga3 Ga1 44.9(5) . 75_545 ?
Ga3 Ga3 Ga1 120.1(3) 52 75_545 ?
Ga3 Ga3 Ga1 179.9(5) 51 75_545 ?
Ga3 Ga3 Ga1 120.1(3) 4 75_545 ?
Ga3 Ga3 Ga1 90.1(5) 3 75_545 ?
Er1 Ga3 Ga1 59.9(3) . 75_545 ?
Er1 Ga3 Ga1 119.8(8) 30_544 75_545 ?
Er1 Ga3 Ga1 119.8(8) 4 75_545 ?
Er1 Ga3 Ga1 59.9(3) 3 75_545 ?
Ga1 Ga3 Ga1 59.9(6) 76_554 75_545 ?
Ga2 Fe2 Ga2 180.0 . 49_655 ?
Ga2 Fe2 Ga1 90.000(1) . 76_554 ?
Ga2 Fe2 Ga1 90.000(1) 49_655 76_554 ?
Ga2 Fe2 Ga1 90.000(1) . 27_554 ?
Ga2 Fe2 Ga1 90.000(1) 49_655 27_554 ?
Ga1 Fe2 Ga1 90.0 76_554 27_554 ?
Ga2 Fe2 Ga1 90.000(1) . 75_545 ?
Ga2 Fe2 Ga1 90.000(1) 49_655 75_545 ?
Ga1 Fe2 Ga1 90.0 76_554 75_545 ?
Ga1 Fe2 Ga1 180.0 27_554 75_545 ?
Ga2 Fe2 Ga1 90.000(1) . 28_545 ?
Ga2 Fe2 Ga1 90.000(1) 49_655 28_545 ?
Ga1 Fe2 Ga1 180.0 76_554 28_545 ?
Ga1 Fe2 Ga1 90.0 27_554 28_545 ?
Ga1 Fe2 Ga1 90.0 75_545 28_545 ?
Ga2 Fe2 Ga3 0.0 . . ?
Ga2 Fe2 Ga3 180.0 49_655 . ?
Ga1 Fe2 Ga3 90.0 76_554 . ?
Ga1 Fe2 Ga3 90.0 27_554 . ?
Ga1 Fe2 Ga3 90.0 75_545 . ?
Ga1 Fe2 Ga3 90.0 28_545 . ?
Ga2 Fe2 Ga3 180.0 . 49_655 ?
Ga2 Fe2 Ga3 0.0 49_655 49_655 ?
Ga1 Fe2 Ga3 90.0 76_554 49_655 ?
Ga1 Fe2 Ga3 90.0 27_554 49_655 ?
Ga1 Fe2 Ga3 90.0 75_545 49_655 ?
Ga1 Fe2 Ga3 90.0 28_545 49_655 ?
Ga3 Fe2 Ga3 180.0 . 49_655 ?
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
Er1 Ga1 2.99672(11) 76_554 ?
Er1 Ga1 2.99672(11) . ?
Er1 Ga1 2.99672(11) 4_556 ?
Er1 Ga1 2.99672(11) 75_545 ?
Er1 Ga1 2.99672(11) 73 ?
Er1 Ga1 2.99672(11) 3_565 ?
Er1 Ga3 2.99673(18) 76 ?
Er1 Ga3 2.99673(14) . ?
Er1 Ga3 2.99673(16) 4 ?
Er1 Ga3 2.99673(19) 75 ?
Er1 Ga3 2.99673(17) 3 ?
Er1 Ga3 2.99673(16) 73 ?
Fe1 Ga3 2.11(4) 52 ?
Fe1 Ga3 2.11(4) 4 ?
Fe1 Ga3 2.11(4) 51 ?
Fe1 Ga3 2.11(4) 3 ?
Fe1 Ga3 2.11(4) 49 ?
Fe1 Ga3 2.11(4) . ?
Fe1 Ga2 2.37(4) 4 ?
Fe1 Ga2 2.37(4) 52 ?
Fe1 Ga2 2.37(4) 51 ?
Fe1 Ga2 2.37(4) 3 ?
Fe1 Ga2 2.37(4) 49 ?
Fe1 Ga2 2.37(4) . ?
Ga1 Fe2 2.1190 28_545 ?
Ga1 Fe2 2.1190 3 ?
Ga1 Ga2 2.82(2) 76 ?
Ga1 Ga2 2.82(2) 3 ?
Ga1 Ga2 2.82(2) 28_545 ?
Ga1 Ga2 2.82(2) 51_556 ?
Ga1 Er1 2.99672(11) 3 ?
Ga1 Er1 2.99672(11) 4_556 ?
Ga1 Ga1 2.99672(11) 52 ?
Ga1 Ga1 2.99672(11) 27 ?
Ga1 Ga1 2.99672(11) 75_545 ?
Ga2 Fe2 1.86(4) . ?
Ga2 Ga1 2.82(2) 76_554 ?
Ga2 Ga1 2.82(2) 75_545 ?
Ga2 Ga1 2.82(2) 28_545 ?
Ga2 Ga1 2.82(2) 27_554 ?
Ga2 Er1 3.008(3) 30_544 ?
Ga2 Er1 3.008(3) 3 ?
Ga2 Er1 3.008(3) 4 ?
Ga3 Fe2 2.13(4) . ?
Ga3 Ga3 2.99(5) 52 ?
Ga3 Ga3 2.99(5) 51 ?
Ga3 Ga3 2.99(5) 4 ?
Ga3 Ga3 2.99(5) 3 ?
Ga3 Er1 2.99673(14) 30_544 ?
Ga3 Er1 2.99673(14) 4 ?
Ga3 Er1 2.99673(14) 3 ?
Ga3 Ga1 3.00(3) 76_554 ?
Ga3 Ga1 3.00(3) 75_545 ?
Fe2 Ga2 1.86(4) 49_655 ?
Fe2 Ga1 2.1190 76_554 ?
Fe2 Ga1 2.1190 27_554 ?
Fe2 Ga1 2.1190 75_545 ?
Fe2 Ga1 2.1190 28_545 ?
Fe2 Ga3 2.13(4) 49_655 ?
