data_a
_audit_creation_date              2016-09-12
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic
;
 ? 
;
_chemical_formula_moiety          'Eu Ga2 S4'
_chemical_formula_sum             'Eu Ga2 S4'
_chemical_formula_weight          419.64
_chemical_melting_point           ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'Eu' 'Eu' -0.1578 3.6682
 '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'
 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system       'orthorhombic'
_space_group_IT_number            70
_space_group_name_H-M_alt         'F d d d'
_space_group_name_Hall            '-F 2uv 2vw'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+3/4, -y+3/4, z'
 '-x+3/4, y, -z+3/4'
 'x, -y+3/4, -z+3/4'
 'x, y+1/2, z+1/2'
 '-x+3/4, -y+5/4, z+1/2'
 '-x+3/4, y+1/2, -z+5/4'
 'x, -y+5/4, -z+5/4'
 'x+1/2, y, z+1/2'
 '-x+5/4, -y+3/4, z+1/2'
 '-x+5/4, y, -z+5/4'
 'x+1/2, -y+3/4, -z+5/4'
 'x+1/2, y+1/2, z'
 '-x+5/4, -y+5/4, z'
 '-x+5/4, y+1/2, -z+3/4'
 'x+1/2, -y+5/4, -z+3/4'
 '-x, -y, -z'
 'x-3/4, y-3/4, -z'
 'x-3/4, -y, z-3/4'
 '-x, y-3/4, z-3/4'
 '-x, -y+1/2, -z+1/2'
 'x-3/4, y-1/4, -z+1/2'
 'x-3/4, -y+1/2, z-1/4'
 '-x, y-1/4, z-1/4'
 '-x+1/2, -y, -z+1/2'
 'x-1/4, y-3/4, -z+1/2'
 'x-1/4, -y, z-1/4'
 '-x+1/2, y-3/4, z-1/4'
 '-x+1/2, -y+1/2, -z'
 'x-1/4, y-1/4, -z'
 'x-1/4, -y+1/2, z-3/4'
 '-x+1/2, y-1/4, z-3/4'

_cell_length_a                    12.209(11)
_cell_length_b                    20.445(18)
_cell_length_c                    20.680(19)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      5162(8)
_cell_formula_units_Z             32
_cell_measurement_reflns_used     1571
_cell_measurement_temperature     296(2)
_cell_measurement_theta_max       27.44
_cell_measurement_theta_min       3.89
_shelx_estimated_absorpt_T_max    0.252
_shelx_estimated_absorpt_T_min    0.176
_exptl_absorpt_coefficient_mu     19.048
_exptl_absorpt_correction_T_max   0.2517
_exptl_absorpt_correction_T_min   0.1757
_exptl_absorpt_correction_type    'MULTI-SCAN'
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             orange
_exptl_crystal_density_diffrn     4.320
_exptl_crystal_density_meas       .
_exptl_crystal_density_method     'not measured'
_exptl_crystal_description        block
_exptl_crystal_F_000              6048
_exptl_crystal_size_max           0.14
_exptl_crystal_size_mid           0.12
_exptl_crystal_size_min           0.1
_exptl_special_details
;
 ? 
;
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0303
_diffrn_reflns_av_unetI/netI      0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_k_max        24
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_l_max        24
_diffrn_reflns_limit_l_min        -11
_diffrn_reflns_number             2843
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full         25.242
_diffrn_reflns_theta_max          25.491
_diffrn_reflns_theta_min          2.178
_diffrn_ambient_temperature       296.15
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type   'Bruker APEX-II CCD'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_radiation_monochromator   'graphite'
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    ?
_diffrn_standards_number          0
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 876
_reflns_number_total              1171
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement        'Bruker SAINT'
_computing_data_collection        'Bruker APEX2'
_computing_data_reduction         'Bruker SAINT'
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2015)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max          3.368
_refine_diff_density_min          -2.110
_refine_diff_density_rms          0.440
_refine_ls_extinction_coef        0.000373(16)
_refine_ls_extinction_expression  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method      'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref    1.145
_refine_ls_hydrogen_treatment     undef
_refine_ls_matrix_type            full
_refine_ls_number_parameters      67
_refine_ls_number_reflns          1171
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0421
_refine_ls_R_factor_gt            0.0342
_refine_ls_restrained_S_all       1.145
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0459P)²+12.2390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0841
_refine_ls_wR_factor_ref          0.0894
_refine_special_details           ?
_olex2_refinement_description
;
;
_atom_sites_solution_hydrogens    .
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
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_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Eu1 Eu 0.1250 0.1250 0.37685(2) 0.0094(2) Uani 1 2 d S T P . .
 Eu2 Eu 0.1250 0.1250 0.6250 0.0096(3) Uani 1 4 d S T P . .
 Eu3 Eu 0.1250 0.1250 0.1250 0.0095(3) Uani 1 4 d S T P . .
 Ga1 Ga 0.12625(5) -0.01220(4) 0.25055(3) 0.0077(2) Uani 1 1 d . . . . .
 Ga2 Ga -0.16418(5) 0.05390(3) 0.25017(4) 0.0078(2) Uani 1 1 d . . . . .
 S1 S 0.01499(12) 0.07885(7) 0.25134(10) 0.0076(3) Uani 1 1 d . . . . .
 S2 S 0.25467(12) 0.09442(8) 0.50077(11) 0.0091(3) Uani 1 1 d . . . . .
 S3 S 0.00105(19) 0.00011(10) 0.41680(7) 0.0081(4) Uani 1 1 d . . . . .
 S4 S 0.25114(19) 0.00039(10) 0.33279(7) 0.0085(4) Uani 1 1 d . . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 Eu1 S1 3.071(3) 14_445 ?
 Eu1 S1 3.071(3) . ?
 Eu1 S2 3.076(3) . ?
 Eu1 S2 3.076(3) 14_445 ?
 Eu1 S3 3.081(3) . ?
 Eu1 S3 3.081(3) 14_445 ?
 Eu1 S4 3.113(3) . ?
 Eu1 S4 3.113(3) 14_445 ?
 Eu2 S2 3.082(3) . ?
 Eu2 S2 3.082(3) 11_455 ?
 Eu2 S2 3.082(3) 8_545 ?
 Eu2 S2 3.082(3) 14_445 ?
 Eu2 S3 3.108(3) 17_556 ?
 Eu2 S3 3.108(3) 20_566 ?
 Eu2 S3 3.108(3) 18_666 ?
 Eu2 S3 3.108(3) 19_656 ?
 Eu3 S1 3.085(3) . ?
 Eu3 S1 3.086(3) 8_544 ?
 Eu3 S1 3.086(3) 14_445 ?
 Eu3 S1 3.086(3) 11_454 ?
 Eu3 S4 3.102(3) 27 ?
 Eu3 S4 3.102(3) 26_565 ?
 Eu3 S4 3.102(3) 28_565 ?
 Eu3 S4 3.102(3) 25 ?
 Ga1 S1 2.305(2) . ?
 Ga1 S2 2.243(2) 27 ?
 Ga1 S4 2.299(3) . ?
 Ga1 S4 2.296(3) 25 ?
 Ga2 S1 2.246(3) . ?
 Ga2 S2 2.303(2) 16_445 ?
 Ga2 S3 2.298(2) 3_455 ?
 Ga2 S3 2.294(2) 27 ?
 S2 Ga1 2.243(2) 19_656 ?
 S2 Ga2 2.303(2) 16_545 ?
 S3 Eu2 3.108(3) 17_556 ?
 S3 Ga2 2.294(2) 19_656 ?
 S3 Ga2 2.298(2) 3_455 ?
 S4 Eu3 3.102(3) 25 ?
 S4 Ga1 2.296(3) 25 ?

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
 S1 Eu1 S1 64.62(9) 14_445 . ?
 S1 Eu1 S2 122.78(8) . 14_445 ?
 S1 Eu1 S2 150.07(5) . . ?
 S1 Eu1 S2 150.07(5) 14_445 14_445 ?
 S1 Eu1 S2 122.78(8) 14_445 . ?
 S1 Eu1 S3 75.95(6) . . ?
 S1 Eu1 S3 134.11(4) . 14_445 ?
 S1 Eu1 S3 75.95(6) 14_445 14_445 ?
 S1 Eu1 S3 134.12(4) 14_445 . ?
 S1 Eu1 S4 77.75(6) 14_445 . ?
 S1 Eu1 S4 77.74(6) . 14_445 ?
 S1 Eu1 S4 73.59(6) 14_445 14_445 ?
 S1 Eu1 S4 73.60(6) . . ?
 S2 Eu1 S2 67.19(9) 14_445 . ?
 S2 Eu1 S3 72.08(6) . 14_445 ?
 S2 Eu1 S3 82.01(6) 14_445 14_445 ?
 S2 Eu1 S3 82.01(6) . . ?
 S2 Eu1 S3 72.08(6) 14_445 . ?
 S2 Eu1 S4 79.80(6) . . ?
 S2 Eu1 S4 131.66(5) . 14_445 ?
 S2 Eu1 S4 131.66(5) 14_445 . ?
 S2 Eu1 S4 79.80(6) 14_445 14_445 ?
 S3 Eu1 S3 148.89(7) . 14_445 ?
 S3 Eu1 S4 120.91(10) 14_445 . ?
 S3 Eu1 S4 69.10(10) . . ?
 S3 Eu1 S4 69.10(10) 14_445 14_445 ?
 S3 Eu1 S4 120.91(10) . 14_445 ?
 S4 Eu1 S4 145.97(7) . 14_445 ?
 S2 Eu2 S2 67.05(9) 14_445 . ?
 S2 Eu2 S2 118.18(9) 8_545 . ?
 S2 Eu2 S2 156.59(7) 8_545 14_445 ?
 S2 Eu2 S2 156.59(7) 11_455 . ?
 S2 Eu2 S2 67.05(9) 8_545 11_455 ?
 S2 Eu2 S2 118.18(9) 14_445 11_455 ?
 S2 Eu2 S3 130.79(5) 8_545 17_556 ?
 S2 Eu2 S3 81.70(6) 8_545 20_566 ?
 S2 Eu2 S3 130.79(5) 14_445 19_656 ?
 S2 Eu2 S3 71.38(6) 14_445 17_556 ?
 S2 Eu2 S3 130.79(5) . 20_566 ?
 S2 Eu2 S3 79.08(6) 11_455 17_556 ?
 S2 Eu2 S3 79.08(6) . 19_656 ?
 S2 Eu2 S3 81.70(6) . 17_556 ?
 S2 Eu2 S3 71.38(6) 11_455 20_566 ?
 S2 Eu2 S3 79.08(6) 8_545 18_666 ?
 S2 Eu2 S3 71.38(6) 8_545 19_656 ?
 S2 Eu2 S3 81.70(6) 14_445 18_666 ?
 S2 Eu2 S3 81.70(6) 11_455 19_656 ?
 S2 Eu2 S3 130.79(5) 11_455 18_666 ?
 S2 Eu2 S3 71.38(6) . 18_666 ?
 S2 Eu2 S3 79.08(6) 14_445 20_566 ?
 S3 Eu2 S3 69.22(10) 18_666 20_566 ?
 S3 Eu2 S3 147.70(7) 20_566 19_656 ?
 S3 Eu2 S3 120.63(10) 18_666 19_656 ?
 S3 Eu2 S3 147.70(7) 17_556 18_666 ?
 S3 Eu2 S3 69.22(10) 17_556 19_656 ?
 S3 Eu2 S3 120.63(10) 17_556 20_566 ?
 S1 Eu3 S1 64.28(8) . 14_445 ?
 S1 Eu3 S1 64.28(8) 8_544 11_454 ?
 S1 Eu3 S1 128.39(8) 14_445 11_454 ?
 S1 Eu3 S1 128.39(8) . 8_544 ?
 S1 Eu3 S1 144.39(7) 14_445 8_544 ?
 S1 Eu3 S1 144.39(7) . 11_454 ?
 S1 Eu3 S4 76.90(6) . 27 ?
 S1 Eu3 S4 78.59(6) . 26_565 ?
 S1 Eu3 S4 78.59(6) 14_445 25 ?
 S1 Eu3 S4 134.69(4) 14_445 27 ?
 S1 Eu3 S4 134.69(4) 11_454 26_565 ?
 S1 Eu3 S4 78.59(6) 8_544 27 ?
 S1 Eu3 S4 76.90(6) 11_454 25 ?
 S1 Eu3 S4 73.81(6) 11_454 27 ?
 S1 Eu3 S4 76.90(6) 8_544 26_565 ?
 S1 Eu3 S4 134.69(4) . 28_565 ?
 S1 Eu3 S4 73.81(6) . 25 ?
 S1 Eu3 S4 76.90(6) 14_445 28_565 ?
 S1 Eu3 S4 134.69(4) 8_544 25 ?
 S1 Eu3 S4 73.81(6) 8_544 28_565 ?
 S1 Eu3 S4 78.59(6) 11_454 28_565 ?
 S1 Eu3 S4 73.81(6) 14_445 26_565 ?
 S4 Eu3 S4 121.64(10) 27 26_565 ?
 S4 Eu3 S4 147.31(7) 26_565 25 ?
 S4 Eu3 S4 121.64(10) 28_565 25 ?
 S4 Eu3 S4 147.31(7) 27 28_565 ?
 S4 Eu3 S4 68.52(10) 27 25 ?
 S4 Eu3 S4 68.52(10) 28_565 26_565 ?
 S2 Ga1 S1 102.43(9) 27 . ?
 S2 Ga1 S4 121.44(8) 27 . ?
 S2 Ga1 S4 120.79(8) 27 25 ?
 S4 Ga1 S1 107.18(8) . . ?
 S4 Ga1 S1 107.74(8) 25 . ?
 S4 Ga1 S4 96.38(9) 25 . ?
 S1 Ga2 S2 102.36(7) . 16_445 ?
 S1 Ga2 S3 123.37(9) . 3_455 ?
 S1 Ga2 S3 123.82(9) . 27 ?
 S3 Ga2 S2 103.54(9) 27 16_445 ?
 S3 Ga2 S2 103.87(9) 3_455 16_445 ?
 S3 Ga2 S3 97.06(9) 27 3_455 ?
 Eu1 S1 Eu3 115.55(7) . . ?
 Ga1 S1 Eu1 89.79(7) . . ?
 Ga1 S1 Eu3 89.11(7) . . ?
 Ga2 S1 Eu1 120.31(8) . . ?
 Ga2 S1 Eu3 118.97(8) . . ?
 Ga2 S1 Ga1 112.99(8) . . ?
 Eu1 S2 Eu2 112.88(8) . . ?
 Ga1 S2 Eu1 119.43(9) 19_656 . ?
 Ga1 S2 Eu2 119.59(9) 19_656 . ?
 Ga1 S2 Ga2 113.07(9) 19_656 16_545 ?
 Ga2 S2 Eu1 91.77(7) 16_545 . ?
 Ga2 S2 Eu2 92.57(7) 16_545 . ?
 Eu1 S3 Eu2 148.30(7) . 17_556 ?
 Ga2 S3 Eu1 112.26(9) 19_656 . ?
 Ga2 S3 Eu1 91.74(9) 3_455 . ?
 Ga2 S3 Eu2 92.07(9) 19_656 17_556 ?
 Ga2 S3 Eu2 111.91(9) 3_455 17_556 ?
 Ga2 S3 Ga2 82.94(9) 19_656 3_455 ?
 Eu3 S4 Eu1 146.63(7) 25 . ?
 Ga1 S4 Eu1 117.15(9) 25 . ?
 Ga1 S4 Eu1 88.85(8) . . ?
 Ga1 S4 Eu3 88.87(8) 25 25 ?
 Ga1 S4 Eu3 116.04(9) . 25 ?
 Ga1 S4 Ga1 83.62(9) 25 . ?

_shelx_SHELXL_version_number      '2014/7'
_olex2_submission_special_instructions 'No special instructions were received'
