#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:18:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179054 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/16/4301650.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_4301650
loop_
_publ_author_name
'Monique Tillard'
'David Zitoun'
'Claude Belin'
_publ_contact_author_address
;
Agrégats, Interfaces, Matériaux pour l'Énergie
Institut Charles Gerhardt, UMR 5253 CNRS UM2, CC015,
Université de Montpellier 2, Sciences et Techniques du Languedoc, 
2 Place Eugène Bataillon, 34095 Montpellier Cedex 5 
France
;
_publ_contact_author_email       mtillard@univ-montp2.fr
_publ_contact_author_fax         '33 (0)467 14 33 04  '
_publ_contact_author_name        'Monique TILLARD'
_publ_contact_author_phone       '33 (0)467 14 48 97  '
_publ_section_title
;
Structural Versatility of the ε-SmGax Phase: X-Ray, Electron Diffraction,
and DFT Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2399
_journal_page_last               2406
_journal_paper_doi               10.1021/ic801379c
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'Ga2.41 Sm0.86'
_chemical_formula_sum            'Ga2.41 Sm0.86'
_chemical_formula_weight         297.59
_chemical_name_common            'Sm Ga2.79'
_chemical_name_systematic        samarium-gallium
_space_group_IT_number           149
_symmetry_cell_setting           rhombohedral
_symmetry_Int_Tables_number      149
_symmetry_space_group_name_Hall  'P 3 2'
_symmetry_space_group_name_H-M   'P 3 1 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(14)
_cell_angle_beta                 90.000(13)
_cell_angle_gamma                120.000(18)
_cell_formula_units_Z            3
_cell_length_a                   7.4236(10)
_cell_length_b                   7.4236(10)
_cell_length_c                   4.2176(6)
_cell_measurement_reflns_used    3425
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.14
_cell_measurement_theta_min      3.17
_cell_volume                     201.29(6)
_computing_cell_refinement       'CrysAlisRed 171 Oxford Diffraction, 2004'
_computing_data_collection       'CrysAlis 171 Oxford Diffraction, 2004'
_computing_data_reduction        'CrysAlisRed 171 Oxford Diffraction, 2004'
_computing_molecular_graphics    'ORTEP-3 for Windows v.1.075, Farrugia 2002'
_computing_publication_material  'WinGX, Farrugia 1999'
_computing_structure_refinement  'SHELXL-97, Sheldrick, 1997'
_computing_structure_solution    'SHELXS-97, Sheldrick, 1997'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3425
_diffrn_reflns_theta_full        32.14
_diffrn_reflns_theta_max         32.14
_diffrn_reflns_theta_min         3.17
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    42.202
_exptl_absorpt_correction_T_max  0.239
_exptl_absorpt_correction_T_min  0.042
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The reflections were corrected for absorption effects using the SCALE3ABS 
numerical procedure included in the CrysAlis RED software.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.993
_refine_diff_density_min         -2.191
_refine_diff_density_rms         0.408
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_coef       0.0054(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   1.186
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         465
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0348
_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)+(0.0527P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                318
_reflns_number_total             465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801379c_si_001_3.cif
_cod_data_source_block           datahex74
_cod_original_cell_volume        201.29(5)
_cod_database_code               4301650
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-y, -x, -z'
'-x+y, -x, z'
'x, x-y, -z'
'-x+y, y, -z'
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
Sm1 Sm 0.0000 0.0000 0.5000 0.0056(7) Uani 0.593(5) 6 d SP . .
Sm2 Sm 0.6667 0.3333 0.5000 0.0131(4) Uani 1 6 d S . .
Sm3 Sm 0.3333 -0.3333 0.5000 0.0261(6) Uani 1 6 d S . .
Ga1 Ga 0.33523(13) -0.0002(2) 1.0002(4) 0.0256(4) Uani 1 1 d . . .
Ga21 Ga -0.1132(8) -0.2265(15) 0.5000 0.041(5) Uani 0.24(2) 2 d SP . .
Ga22 Ga 0.1148(11) 0.230(2) 0.5000 0.040(8) Uani 0.17(2) 2 d SP . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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
Ga21 Sm1 Ga21 120.000(1) 2 . ?
Ga21 Sm1 Ga21 120.000(1) 2 4 ?
Ga21 Sm1 Ga21 120.0 . 4 ?
Ga21 Sm1 Ga22 60.000(1) 2 . ?
Ga21 Sm1 Ga22 180.0(4) . . ?
Ga21 Sm1 Ga22 60.0 4 . ?
Ga21 Sm1 Ga22 180.000(1) 2 2 ?
Ga21 Sm1 Ga22 60.0 . 2 ?
Ga21 Sm1 Ga22 60.000(1) 4 2 ?
Ga22 Sm1 Ga22 120.000(1) . 2 ?
Ga21 Sm1 Ga22 60.000(1) 2 4 ?
Ga21 Sm1 Ga22 60.0 . 4 ?
Ga21 Sm1 Ga22 180.0 4 4 ?
Ga22 Sm1 Ga22 120.000(1) . 4 ?
Ga22 Sm1 Ga22 120.0 2 4 ?
Ga21 Sm1 Ga1 48.65(2) 2 5_557 ?
Ga21 Sm1 Ga1 131.38(3) . 5_557 ?
Ga21 Sm1 Ga1 89.98(3) 4 5_557 ?
Ga22 Sm1 Ga1 48.62(3) . 5_557 ?
Ga22 Sm1 Ga1 131.35(2) 2 5_557 ?
Ga22 Sm1 Ga1 90.02(3) 4 5_557 ?
Ga21 Sm1 Ga1 131.38(3) 2 4_554 ?
Ga21 Sm1 Ga1 48.65(2) . 4_554 ?
Ga21 Sm1 Ga1 89.98(3) 4 4_554 ?
Ga22 Sm1 Ga1 131.35(2) . 4_554 ?
Ga22 Sm1 Ga1 48.62(3) 2 4_554 ?
Ga22 Sm1 Ga1 90.02(3) 4 4_554 ?
Ga1 Sm1 Ga1 179.96(6) 5_557 4_554 ?
Ga21 Sm1 Ga1 48.65(2) 2 1_554 ?
Ga21 Sm1 Ga1 89.98(3) . 1_554 ?
Ga21 Sm1 Ga1 131.38(3) 4 1_554 ?
Ga22 Sm1 Ga1 90.02(3) . 1_554 ?
Ga22 Sm1 Ga1 131.35(2) 2 1_554 ?
Ga22 Sm1 Ga1 48.62(3) 4 1_554 ?
Ga1 Sm1 Ga1 97.29(4) 5_557 1_554 ?
Ga1 Sm1 Ga1 82.73(4) 4_554 1_554 ?
Ga21 Sm1 Ga1 89.98(3) 2 2_554 ?
Ga21 Sm1 Ga1 131.38(3) . 2_554 ?
Ga21 Sm1 Ga1 48.65(2) 4 2_554 ?
Ga22 Sm1 Ga1 48.62(3) . 2_554 ?
Ga22 Sm1 Ga1 90.02(3) 2 2_554 ?
Ga22 Sm1 Ga1 131.35(2) 4 2_554 ?
Ga1 Sm1 Ga1 97.24(6) 5_557 2_554 ?
Ga1 Sm1 Ga1 82.73(4) 4_554 2_554 ?
Ga1 Sm1 Ga1 82.73(4) 1_554 2_554 ?
Ga21 Sm1 Ga1 89.98(3) 2 3_557 ?
Ga21 Sm1 Ga1 48.65(2) . 3_557 ?
Ga21 Sm1 Ga1 131.38(3) 4 3_557 ?
Ga22 Sm1 Ga1 131.35(2) . 3_557 ?
Ga22 Sm1 Ga1 90.02(3) 2 3_557 ?
Ga22 Sm1 Ga1 48.62(3) 4 3_557 ?
Ga1 Sm1 Ga1 82.73(4) 5_557 3_557 ?
Ga1 Sm1 Ga1 97.29(4) 4_554 3_557 ?
Ga1 Sm1 Ga1 97.24(6) 1_554 3_557 ?
Ga1 Sm1 Ga1 179.96(5) 2_554 3_557 ?
Ga21 Sm1 Ga1 131.38(3) 2 6_557 ?
Ga21 Sm1 Ga1 89.98(3) . 6_557 ?
Ga21 Sm1 Ga1 48.65(2) 4 6_557 ?
Ga22 Sm1 Ga1 90.02(3) . 6_557 ?
Ga22 Sm1 Ga1 48.62(3) 2 6_557 ?
Ga22 Sm1 Ga1 131.35(2) 4 6_557 ?
Ga1 Sm1 Ga1 82.73(4) 5_557 6_557 ?
Ga1 Sm1 Ga1 97.24(6) 4_554 6_557 ?
Ga1 Sm1 Ga1 179.96(5) 1_554 6_557 ?
Ga1 Sm1 Ga1 97.29(4) 2_554 6_557 ?
Ga1 Sm1 Ga1 82.73(4) 3_557 6_557 ?
Ga21 Sm2 Ga21 120.000(1) 4_655 1_665 ?
Ga21 Sm2 Ga21 120.0 4_655 2 ?
Ga21 Sm2 Ga21 120.0 1_665 2 ?
Ga21 Sm2 Ga1 89.76(3) 4_655 3_667 ?
Ga21 Sm2 Ga1 48.97(2) 1_665 3_667 ?
Ga21 Sm2 Ga1 131.34(3) 2 3_667 ?
Ga21 Sm2 Ga1 89.76(3) 4_655 1_554 ?
Ga21 Sm2 Ga1 131.34(3) 1_665 1_554 ?
Ga21 Sm2 Ga1 48.97(2) 2 1_554 ?
Ga1 Sm2 Ga1 179.53(5) 3_667 1_554 ?
Ga21 Sm2 Ga1 48.97(2) 4_655 2_654 ?
Ga21 Sm2 Ga1 89.76(3) 1_665 2_654 ?
Ga21 Sm2 Ga1 131.34(3) 2 2_654 ?
Ga1 Sm2 Ga1 97.31(6) 3_667 2_654 ?
Ga1 Sm2 Ga1 82.37(4) 1_554 2_654 ?
Ga21 Sm2 Ga1 48.97(2) 4_655 6_657 ?
Ga21 Sm2 Ga1 131.34(3) 1_665 6_657 ?
Ga21 Sm2 Ga1 89.76(3) 2 6_657 ?
Ga1 Sm2 Ga1 82.37(4) 3_667 6_657 ?
Ga1 Sm2 Ga1 97.31(6) 1_554 6_657 ?
Ga1 Sm2 Ga1 97.94(4) 2_654 6_657 ?
Ga21 Sm2 Ga1 131.34(3) 4_655 4_664 ?
Ga21 Sm2 Ga1 48.97(2) 1_665 4_664 ?
Ga21 Sm2 Ga1 89.76(3) 2 4_664 ?
Ga1 Sm2 Ga1 97.94(4) 3_667 4_664 ?
Ga1 Sm2 Ga1 82.37(4) 1_554 4_664 ?
Ga1 Sm2 Ga1 82.37(4) 2_654 4_664 ?
Ga1 Sm2 Ga1 179.53(5) 6_657 4_664 ?
Ga21 Sm2 Ga1 131.34(3) 4_655 5_557 ?
Ga21 Sm2 Ga1 89.76(3) 1_665 5_557 ?
Ga21 Sm2 Ga1 48.97(2) 2 5_557 ?
Ga1 Sm2 Ga1 82.37(4) 3_667 5_557 ?
Ga1 Sm2 Ga1 97.94(4) 1_554 5_557 ?
Ga1 Sm2 Ga1 179.53(5) 2_654 5_557 ?
Ga1 Sm2 Ga1 82.37(4) 6_657 5_557 ?
Ga1 Sm2 Ga1 97.31(6) 4_664 5_557 ?
Ga21 Sm2 Ga1 48.98(2) 4_655 2_655 ?
Ga21 Sm2 Ga1 89.76(3) 1_665 2_655 ?
Ga21 Sm2 Ga1 131.33(3) 2 2_655 ?
Ga1 Sm2 Ga1 44.24(4) 3_667 2_655 ?
Ga1 Sm2 Ga1 135.314(10) 1_554 2_655 ?
Ga1 Sm2 Ga1 81.02(3) 2_654 2_655 ?
Ga1 Sm2 Ga1 45.13(5) 6_657 2_655 ?
Ga1 Sm2 Ga1 135.314(11) 4_664 2_655 ?
Ga1 Sm2 Ga1 98.98(3) 5_557 2_655 ?
Ga21 Sm2 Ga1 48.98(2) 4_655 6_656 ?
Ga21 Sm2 Ga1 131.33(3) 1_665 6_656 ?
Ga21 Sm2 Ga1 89.76(3) 2 6_656 ?
Ga1 Sm2 Ga1 135.314(10) 3_667 6_656 ?
Ga1 Sm2 Ga1 44.24(4) 1_554 6_656 ?
Ga1 Sm2 Ga1 45.13(5) 2_654 6_656 ?
Ga1 Sm2 Ga1 81.02(3) 6_657 6_656 ?
Ga1 Sm2 Ga1 98.98(3) 4_664 6_656 ?
Ga1 Sm2 Ga1 135.314(11) 5_557 6_656 ?
Ga1 Sm2 Ga1 97.97(4) 2_655 6_656 ?
Ga21 Sm2 Ga1 89.76(3) 4_655 3_666 ?
Ga21 Sm2 Ga1 48.98(2) 1_665 3_666 ?
Ga21 Sm2 Ga1 131.33(3) 2 3_666 ?
Ga1 Sm2 Ga1 81.02(3) 3_667 3_666 ?
Ga1 Sm2 Ga1 98.98(3) 1_554 3_666 ?
Ga1 Sm2 Ga1 44.24(4) 2_654 3_666 ?
Ga1 Sm2 Ga1 135.314(10) 6_657 3_666 ?
Ga1 Sm2 Ga1 45.13(5) 4_664 3_666 ?
Ga1 Sm2 Ga1 135.314(10) 5_557 3_666 ?
Ga1 Sm2 Ga1 97.34(6) 2_655 3_666 ?
Ga1 Sm2 Ga1 82.35(4) 6_656 3_666 ?
Ga22 Sm3 Ga22 120.0 4 2_655 ?
Ga22 Sm3 Ga22 120.0 4 1_545 ?
Ga22 Sm3 Ga22 120.0 2_655 1_545 ?
Ga22 Sm3 Ga1 89.785(14) 4 2_544 ?
Ga22 Sm3 Ga1 131.31(2) 2_655 2_544 ?
Ga22 Sm3 Ga1 48.97(2) 1_545 2_544 ?
Ga22 Sm3 Ga1 89.785(14) 4 6_657 ?
Ga22 Sm3 Ga1 48.97(2) 2_655 6_657 ?
Ga22 Sm3 Ga1 131.31(2) 1_545 6_657 ?
Ga1 Sm3 Ga1 179.57(3) 2_544 6_657 ?
Ga22 Sm3 Ga1 48.97(2) 4 3_557 ?
Ga22 Sm3 Ga1 131.31(2) 2_655 3_557 ?
Ga22 Sm3 Ga1 89.785(14) 1_545 3_557 ?
Ga1 Sm3 Ga1 97.38(5) 2_544 3_557 ?
Ga1 Sm3 Ga1 82.34(4) 6_657 3_557 ?
Ga22 Sm3 Ga1 48.97(2) 4 1_554 ?
Ga22 Sm3 Ga1 89.785(14) 2_655 1_554 ?
Ga22 Sm3 Ga1 131.31(2) 1_545 1_554 ?
Ga1 Sm3 Ga1 82.34(4) 2_544 1_554 ?
Ga1 Sm3 Ga1 97.38(5) 6_657 1_554 ?
Ga1 Sm3 Ga1 97.95(4) 3_557 1_554 ?
Ga22 Sm3 Ga1 131.31(2) 4 5_547 ?
Ga22 Sm3 Ga1 89.785(14) 2_655 5_547 ?
Ga22 Sm3 Ga1 48.97(2) 1_545 5_547 ?
Ga1 Sm3 Ga1 97.95(4) 2_544 5_547 ?
Ga1 Sm3 Ga1 82.34(4) 6_657 5_547 ?
Ga1 Sm3 Ga1 82.34(4) 3_557 5_547 ?
Ga1 Sm3 Ga1 179.57(3) 1_554 5_547 ?
Ga22 Sm3 Ga1 131.31(2) 4 4_654 ?
Ga22 Sm3 Ga1 48.97(2) 2_655 4_654 ?
Ga22 Sm3 Ga1 89.785(14) 1_545 4_654 ?
Ga1 Sm3 Ga1 82.34(4) 2_544 4_654 ?
Ga1 Sm3 Ga1 97.95(4) 6_657 4_654 ?
Ga1 Sm3 Ga1 179.57(3) 3_557 4_654 ?
Ga1 Sm3 Ga1 82.34(4) 1_554 4_654 ?
Ga1 Sm3 Ga1 97.38(5) 5_547 4_654 ?
Ga22 Sm3 Ga1 48.99(2) 4 . ?
Ga22 Sm3 Ga1 89.785(14) 2_655 . ?
Ga22 Sm3 Ga1 131.30(2) 1_545 . ?
Ga1 Sm3 Ga1 135.331(14) 2_544 . ?
Ga1 Sm3 Ga1 44.27(3) 6_657 . ?
Ga1 Sm3 Ga1 45.07(3) 3_557 . ?
Ga1 Sm3 Ga1 81.07(4) 1_554 . ?
Ga1 Sm3 Ga1 98.93(4) 5_547 . ?
Ga1 Sm3 Ga1 135.331(14) 4_654 . ?
Ga22 Sm3 Ga1 48.99(2) 4 3_556 ?
Ga22 Sm3 Ga1 131.30(2) 2_655 3_556 ?
Ga22 Sm3 Ga1 89.785(14) 1_545 3_556 ?
Ga1 Sm3 Ga1 44.27(3) 2_544 3_556 ?
Ga1 Sm3 Ga1 135.331(14) 6_657 3_556 ?
Ga1 Sm3 Ga1 81.07(4) 3_557 3_556 ?
Ga1 Sm3 Ga1 45.07(3) 1_554 3_556 ?
Ga1 Sm3 Ga1 135.331(14) 5_547 3_556 ?
Ga1 Sm3 Ga1 98.93(4) 4_654 3_556 ?
Ga1 Sm3 Ga1 97.97(4) . 3_556 ?
Ga22 Sm3 Ga1 89.785(14) 4 2_545 ?
Ga22 Sm3 Ga1 131.30(2) 2_655 2_545 ?
Ga22 Sm3 Ga1 48.99(2) 1_545 2_545 ?
Ga1 Sm3 Ga1 81.07(4) 2_544 2_545 ?
Ga1 Sm3 Ga1 98.93(4) 6_657 2_545 ?
Ga1 Sm3 Ga1 44.27(3) 3_557 2_545 ?
Ga1 Sm3 Ga1 135.331(14) 1_554 2_545 ?
Ga1 Sm3 Ga1 45.07(3) 5_547 2_545 ?
Ga1 Sm3 Ga1 135.331(14) 4_654 2_545 ?
Ga1 Sm3 Ga1 82.31(4) . 2_545 ?
Ga1 Sm3 Ga1 97.40(5) 3_556 2_545 ?
Ga1 Ga1 Ga1 120.000(1) 6_657 3_557 ?
Ga1 Ga1 Ga1 120.000(1) 6_657 5_557 ?
Ga1 Ga1 Ga1 120.0 3_557 5_557 ?
Ga1 Ga1 Ga22 118.5(3) 6_657 4_556 ?
Ga1 Ga1 Ga22 60.72(7) 3_557 4_556 ?
Ga1 Ga1 Ga22 90.8(3) 5_557 4_556 ?
Ga1 Ga1 Ga22 118.4(3) 6_657 4 ?
Ga1 Ga1 Ga22 60.68(7) 3_557 4 ?
Ga1 Ga1 Ga22 90.7(3) 5_557 4 ?
Ga22 Ga1 Ga22 112.2(3) 4_556 4 ?
Ga1 Ga1 Ga21 118.9(2) 6_657 2_556 ?
Ga1 Ga1 Ga21 90.4(2) 3_557 2_556 ?
Ga1 Ga1 Ga21 60.74(7) 5_557 2_556 ?
Ga22 Ga1 Ga21 33.50(18) 4_556 2_556 ?
Ga22 Ga1 Ga21 122.7(2) 4 2_556 ?
Ga1 Ga1 Ga21 118.8(2) 6_657 2 ?
Ga1 Ga1 Ga21 90.4(2) 3_557 2 ?
Ga1 Ga1 Ga21 60.70(7) 5_557 2 ?
Ga22 Ga1 Ga21 122.7(2) 4_556 2 ?
Ga22 Ga1 Ga21 33.49(17) 4 2 ?
Ga21 Ga1 Ga21 111.77(19) 2_556 2 ?
Ga1 Ga1 Sm3 67.89(4) 6_657 1_556 ?
Ga1 Ga1 Sm3 67.48(4) 3_557 1_556 ?
Ga1 Ga1 Sm3 139.50(9) 5_557 1_556 ?
Ga22 Ga1 Sm3 56.6(3) 4_556 1_556 ?
Ga22 Ga1 Sm3 121.8(2) 4 1_556 ?
Ga21 Ga1 Sm3 80.38(4) 2_556 1_556 ?
Ga21 Ga1 Sm3 155.32(14) 2 1_556 ?
Ga1 Ga1 Sm3 67.85(4) 6_657 . ?
Ga1 Ga1 Sm3 67.45(4) 3_557 . ?
Ga1 Ga1 Sm3 139.43(9) 5_557 . ?
Ga22 Ga1 Sm3 121.8(2) 4_556 . ?
Ga22 Ga1 Sm3 56.5(3) 4 . ?
Ga21 Ga1 Sm3 155.34(15) 2_556 . ?
Ga21 Ga1 Sm3 80.35(4) 2 . ?
Sm3 Ga1 Sm3 81.07(4) 1_556 . ?
Ga1 Ga1 Sm2 67.90(5) 6_657 1_556 ?
Ga1 Ga1 Sm2 139.53(9) 3_557 1_556 ?
Ga1 Ga1 Sm2 67.45(5) 5_557 1_556 ?
Ga22 Ga1 Sm2 80.34(4) 4_556 1_556 ?
Ga22 Ga1 Sm2 155.5(2) 4 1_556 ?
Ga21 Ga1 Sm2 57.0(2) 2_556 1_556 ?
Ga21 Ga1 Sm2 122.02(14) 2 1_556 ?
Sm3 Ga1 Sm2 82.66(3) 1_556 1_556 ?
Sm3 Ga1 Sm2 135.75(3) . 1_556 ?
Ga1 Ga1 Sm2 67.86(5) 6_657 . ?
Ga1 Ga1 Sm2 139.45(9) 3_557 . ?
Ga1 Ga1 Sm2 67.42(5) 5_557 . ?
Ga22 Ga1 Sm2 155.5(2) 4_556 . ?
Ga22 Ga1 Sm2 80.31(4) 4 . ?
Ga21 Ga1 Sm2 122.03(14) 2_556 . ?
Ga21 Ga1 Sm2 56.9(2) 2 . ?
Sm3 Ga1 Sm2 135.75(3) 1_556 . ?
Sm3 Ga1 Sm2 82.63(3) . . ?
Sm2 Ga1 Sm2 81.02(3) 1_556 . ?
Ga1 Ga1 Sm1 139.77(9) 6_657 1_556 ?
Ga1 Ga1 Sm1 67.61(5) 3_557 1_556 ?
Ga1 Ga1 Sm1 67.57(5) 5_557 1_556 ?
Ga22 Ga1 Sm1 25.8(3) 4_556 1_556 ?
Ga22 Ga1 Sm1 100.0(2) 4 1_556 ?
Ga21 Ga1 Sm1 25.4(2) 2_556 1_556 ?
Ga21 Ga1 Sm1 99.62(17) 2 1_556 ?
Sm3 Ga1 Sm1 82.41(3) 1_556 1_556 ?
Sm3 Ga1 Sm1 135.06(4) . 1_556 ?
Sm2 Ga1 Sm1 82.38(4) 1_556 1_556 ?
Sm2 Ga1 Sm1 134.99(5) . 1_556 ?
Sm1 Ga21 Ga22 60.7(7) . 4 ?
Sm1 Ga21 Ga22 60.7(7) . 2 ?
Ga22 Ga21 Ga22 121.4(14) 4 2 ?
Sm1 Ga21 Ga21 30.0 . 2 ?
Ga22 Ga21 Ga21 30.7(7) 4 2 ?
Ga22 Ga21 Ga21 90.7(7) 2 2 ?
Sm1 Ga21 Ga21 30.0 . 4 ?
Ga22 Ga21 Ga21 90.7(7) 4 4 ?
Ga22 Ga21 Ga21 30.7(7) 2 4 ?
Ga21 Ga21 Ga21 60.0 2 4 ?
Sm1 Ga21 Ga1 105.9(2) . 4_554 ?
Ga22 Ga21 Ga1 124.12(10) 4 4_554 ?
Ga22 Ga21 Ga1 73.0(3) 2 4_554 ?
Ga21 Ga21 Ga1 118.84(19) 2 4_554 ?
Ga21 Ga21 Ga1 89.61(19) 4 4_554 ?
Sm1 Ga21 Ga1 105.9(2) . 3_557 ?
Ga22 Ga21 Ga1 73.0(3) 4 3_557 ?
Ga22 Ga21 Ga1 124.12(10) 2 3_557 ?
Ga21 Ga21 Ga1 89.61(19) 2 3_557 ?
Ga21 Ga21 Ga1 118.84(19) 4 3_557 ?
Ga1 Ga21 Ga1 148.1(4) 4_554 3_557 ?
Sm1 Ga21 Ga1 105.9(2) . 3_556 ?
Ga22 Ga21 Ga1 73.0(3) 4 3_556 ?
Ga22 Ga21 Ga1 124.11(10) 2 3_556 ?
Ga21 Ga21 Ga1 89.61(19) 2 3_556 ?
Ga21 Ga21 Ga1 118.83(19) 4 3_556 ?
Ga1 Ga21 Ga1 58.56(9) 4_554 3_556 ?
Ga1 Ga21 Ga1 111.77(19) 3_557 3_556 ?
Sm1 Ga21 Ga1 105.9(2) . 4 ?
Ga22 Ga21 Ga1 124.11(10) 4 4 ?
Ga22 Ga21 Ga1 73.0(3) 2 4 ?
Ga21 Ga21 Ga1 118.83(19) 2 4 ?
Ga21 Ga21 Ga1 89.61(19) 4 4 ?
Ga1 Ga21 Ga1 111.77(19) 4_554 4 ?
Ga1 Ga21 Ga1 58.56(9) 3_557 4 ?
Ga1 Ga21 Ga1 148.1(4) 3_556 4 ?
Sm1 Ga21 Sm2 180.0(7) . 1_445 ?
Ga22 Ga21 Sm2 119.3(7) 4 1_445 ?
Ga22 Ga21 Sm2 119.3(7) 2 1_445 ?
Ga21 Ga21 Sm2 150.0 2 1_445 ?
Ga21 Ga21 Sm2 150.0 4 1_445 ?
Ga1 Ga21 Sm2 74.1(2) 4_554 1_445 ?
Ga1 Ga21 Sm2 74.1(2) 3_557 1_445 ?
Ga1 Ga21 Sm2 74.1(2) 3_556 1_445 ?
Ga1 Ga21 Sm2 74.1(2) 4 1_445 ?
Sm1 Ga21 Ga22 0.0(3) . . ?
Ga22 Ga21 Ga22 60.7(7) 4 . ?
Ga22 Ga21 Ga22 60.7(7) 2 . ?
Ga21 Ga21 Ga22 30.0 2 . ?
Ga21 Ga21 Ga22 30.0 4 . ?
Ga1 Ga21 Ga22 105.9(2) 4_554 . ?
Ga1 Ga21 Ga22 105.9(2) 3_557 . ?
Ga1 Ga21 Ga22 105.9(2) 3_556 . ?
Ga1 Ga21 Ga22 105.9(2) 4 . ?
Sm2 Ga21 Ga22 180.0 1_445 . ?
Ga21 Ga22 Ga21 118.6(14) 4 2 ?
Ga21 Ga22 Sm1 59.3(7) 4 . ?
Ga21 Ga22 Sm1 59.3(7) 2 . ?
Ga21 Ga22 Ga1 123.89(16) 4 5_557 ?
Ga21 Ga22 Ga1 73.5(2) 2 5_557 ?
Sm1 Ga22 Ga1 105.5(3) . 5_557 ?
Ga21 Ga22 Ga1 73.5(2) 4 2_554 ?
Ga21 Ga22 Ga1 123.89(16) 2 2_554 ?
Sm1 Ga22 Ga1 105.5(3) . 2_554 ?
Ga1 Ga22 Ga1 148.9(6) 5_557 2_554 ?
Ga21 Ga22 Ga1 73.5(2) 4 2 ?
Ga21 Ga22 Ga1 123.88(16) 2 2 ?
Sm1 Ga22 Ga1 105.5(3) . 2 ?
Ga1 Ga22 Ga1 58.61(11) 5_557 2 ?
Ga1 Ga22 Ga1 112.2(3) 2_554 2 ?
Ga21 Ga22 Ga1 123.88(16) 4 5_556 ?
Ga21 Ga22 Ga1 73.5(2) 2 5_556 ?
Sm1 Ga22 Ga1 105.5(3) . 5_556 ?
Ga1 Ga22 Ga1 112.2(3) 5_557 5_556 ?
Ga1 Ga22 Ga1 58.61(11) 2_554 5_556 ?
Ga1 Ga22 Ga1 148.9(6) 2 5_556 ?
Ga21 Ga22 Ga22 29.3(7) 4 2 ?
Ga21 Ga22 Ga22 89.3(7) 2 2 ?
Sm1 Ga22 Ga22 30.0 . 2 ?
Ga1 Ga22 Ga22 118.5(3) 5_557 2 ?
Ga1 Ga22 Ga22 89.3(3) 2_554 2 ?
Ga1 Ga22 Ga22 89.3(3) 2 2 ?
Ga1 Ga22 Ga22 118.5(3) 5_556 2 ?
Ga21 Ga22 Ga22 89.3(7) 4 4 ?
Ga21 Ga22 Ga22 29.3(7) 2 4 ?
Sm1 Ga22 Ga22 30.0 . 4 ?
Ga1 Ga22 Ga22 89.3(3) 5_557 4 ?
Ga1 Ga22 Ga22 118.5(3) 2_554 4 ?
Ga1 Ga22 Ga22 118.5(3) 2 4 ?
Ga1 Ga22 Ga22 89.3(3) 5_556 4 ?
Ga22 Ga22 Ga22 60.0 2 4 ?
Ga21 Ga22 Sm3 120.7(7) 4 1_565 ?
Ga21 Ga22 Sm3 120.7(7) 2 1_565 ?
Sm1 Ga22 Sm3 180.0(10) . 1_565 ?
Ga1 Ga22 Sm3 74.5(3) 5_557 1_565 ?
Ga1 Ga22 Sm3 74.5(3) 2_554 1_565 ?
Ga1 Ga22 Sm3 74.5(3) 2 1_565 ?
Ga1 Ga22 Sm3 74.5(3) 5_556 1_565 ?
Ga22 Ga22 Sm3 150.0 2 1_565 ?
Ga22 Ga22 Sm3 150.0 4 1_565 ?
Ga21 Ga22 Ga21 59.3(7) 4 . ?
Ga21 Ga22 Ga21 59.3(7) 2 . ?
Sm1 Ga22 Ga21 0.0 . . ?
Ga1 Ga22 Ga21 105.5(3) 5_557 . ?
Ga1 Ga22 Ga21 105.5(3) 2_554 . ?
Ga1 Ga22 Ga21 105.5(3) 2 . ?
Ga1 Ga22 Ga21 105.5(3) 5_556 . ?
Ga22 Ga22 Ga21 30.0 2 . ?
Ga22 Ga22 Ga21 30.0 4 . ?
Sm3 Ga22 Ga21 180.0 1_565 . ?
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
Sm1 Ga21 1.456(10) 2 ?
Sm1 Ga21 1.456(10) . ?
Sm1 Ga21 1.456(10) 4 ?
Sm1 Ga22 1.476(15) . ?
Sm1 Ga22 1.476(14) 2 ?
Sm1 Ga22 1.476(14) 4 ?
Sm1 Ga1 3.2620(13) 5_557 ?
Sm1 Ga1 3.2620(13) 4_554 ?
Sm1 Ga1 3.2620(13) 1_554 ?
Sm1 Ga1 3.2620(13) 2_554 ?
Sm1 Ga1 3.2620(13) 3_557 ?
Sm1 Ga1 3.2620(13) 6_557 ?
Sm2 Ga21 2.830(10) 4_655 ?
Sm2 Ga21 2.830(10) 1_665 ?
Sm2 Ga21 2.830(10) 2 ?
Sm2 Ga1 3.2460(14) 3_667 ?
Sm2 Ga1 3.2460(14) 1_554 ?
Sm2 Ga1 3.2460(14) 2_654 ?
Sm2 Ga1 3.2460(14) 6_657 ?
Sm2 Ga1 3.2460(14) 4_664 ?
Sm2 Ga1 3.2460(14) 5_557 ?
Sm2 Ga1 3.2468(14) 2_655 ?
Sm2 Ga1 3.2468(14) 6_656 ?
Sm2 Ga1 3.2468(14) 3_666 ?
Sm3 Ga22 2.810(14) 4 ?
Sm3 Ga22 2.810(14) 2_655 ?
Sm3 Ga22 2.810(14) 1_545 ?
Sm3 Ga1 3.2444(16) 2_544 ?
Sm3 Ga1 3.2444(16) 6_657 ?
Sm3 Ga1 3.2444(16) 3_557 ?
Sm3 Ga1 3.2444(16) 1_554 ?
Sm3 Ga1 3.2444(16) 5_547 ?
Sm3 Ga1 3.2444(16) 4_654 ?
Sm3 Ga1 3.2453(16) . ?
Sm3 Ga1 3.2453(16) 3_556 ?
Sm3 Ga1 3.2453(16) 2_545 ?
Ga1 Ga1 2.445(2) 6_657 ?
Ga1 Ga1 2.487(2) 3_557 ?
Ga1 Ga1 2.491(3) 5_557 ?
Ga1 Ga22 2.540(4) 4_556 ?
Ga1 Ga22 2.542(4) 4 ?
Ga1 Ga21 2.547(3) 2_556 ?
Ga1 Ga21 2.548(3) 2 ?
Ga1 Sm3 3.2444(16) 1_556 ?
Ga1 Sm2 3.2460(14) 1_556 ?
Ga1 Sm1 3.2620(13) 1_556 ?
Ga21 Ga22 1.466(6) 4 ?
Ga21 Ga22 1.466(6) 2 ?
Ga21 Ga21 2.522(17) 2 ?
Ga21 Ga21 2.522(17) 4 ?
Ga21 Ga1 2.547(3) 4_554 ?
Ga21 Ga1 2.547(3) 3_557 ?
Ga21 Ga1 2.548(3) 3_556 ?
Ga21 Ga1 2.548(3) 4 ?
Ga21 Sm2 2.830(10) 1_445 ?
Ga21 Ga22 2.932(13) . ?
Ga22 Ga21 1.466(6) 4 ?
Ga22 Ga21 1.466(6) 2 ?
Ga22 Ga1 2.540(4) 5_557 ?
Ga22 Ga1 2.540(4) 2_554 ?
Ga22 Ga1 2.541(4) 2 ?
Ga22 Ga1 2.541(4) 5_556 ?
Ga22 Ga22 2.56(3) 2 ?
Ga22 Ga22 2.56(3) 4 ?
Ga22 Sm3 2.810(14) 1_565 ?
