data_[Cs4Ga4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ga  1.8100  1.3000  0.7600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7960]
_cell_length_b [12.7571]
_cell_length_c [6.6397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7576]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsGaS3]
_chemical_formula_sum '[Cs4 Ga4 S12]'
_cell_volume [638.5638]
_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
[
  Cs  Cs0  4  0.2524  0.0843  0.2852  1.0
  Ga  Ga1  4  0.1974  0.7310  0.1779  1.0
  S  S2  4  0.0302  0.6790  0.8604  1.0
  S  S3  4  0.3174  0.5869  0.3763  1.0
  S  S4  4  0.4407  0.6705  0.6468  1.0
]