data_[Ga12S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.4820]
_cell_length_b [3.6320]
_cell_length_c [10.0332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5689]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [GaS]
_chemical_formula_sum '[Ga12 S12]'
_cell_volume [600.2551]
_cell_formula_units_Z [12]
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
[
  Ga  Ga0  4  0.0669  0.5000  0.0930  1.0
  Ga  Ga1  4  0.1412  0.0000  0.4233  1.0
  Ga  Ga2  4  0.2435  0.0000  0.3063  1.0
  S  S3  4  0.0537  0.5000  0.3241  1.0
  S  S4  4  0.1500  0.0000  0.0725  1.0
  S  S5  4  0.1652  0.0000  0.6692  1.0
]