data_[Sc12Ga4S4]
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 [Pnma]
_cell_length_a [8.1481]
_cell_length_b [3.6239]
_cell_length_c [13.5596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sc3GaS]
_chemical_formula_sum '[Sc12 Ga4 S4]'
_cell_volume [400.3804]
_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  4  0.0318  0.7500  0.3856  1
  Sc  Sc1  4  0.1605  0.7500  0.9831  1
  Sc  Sc2  4  0.2001  0.2500  0.2189  1
  Ga  Ga3  4  0.0751  0.2500  0.8248  1
  S  S4  4  0.1634  0.7500  0.5555  1
]