data_[Sc28Ga4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ga  1.8100  1.3000  0.7600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.6574]
_cell_length_b [12.2149]
_cell_length_c [21.8248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sc7GaS5]
_chemical_formula_sum '[Sc28 Ga4 S20]'
_cell_volume [975.0079]
_cell_formula_units_Z [4]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Sc  Sc0  8  0.0000  0.1380  0.0358  1
  Sc  Sc1  8  0.0000  0.3181  0.6766  1
  Sc  Sc2  8  0.0000  0.4082  0.1128  1
  Sc  Sc3  4  0.0000  0.0222  0.7500  1
  Ga  Ga4  4  0.0000  0.3061  0.2500  1
  S  S5  8  0.0000  0.0483  0.1414  1
  S  S6  8  0.0000  0.2243  0.5723  1
  S  S7  4  0.0000  0.5000  0.0000  1
]