data_[La4Ga4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  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 [12.3470]
_cell_length_b [8.8722]
_cell_length_c [4.3403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1306]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaGaS3]
_chemical_formula_sum '[La4 Ga4 S12]'
_cell_volume [475.3702]
_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
[
  La  La0  4  0.2311  0.0000  0.2510  1.0
  Ga  Ga1  4  0.0000  0.3146  0.5000  1.0
  S  S2  8  0.1397  0.1971  0.7465  1.0
  S  S3  4  0.1014  0.5000  0.2497  1.0
]