data_[Cs4Ba4Ga4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ba  0.8900  2.1500  1.4900
  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 [16.4169]
_cell_length_b [5.1725]
_cell_length_c [9.4549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4401]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsBaGaS3]
_chemical_formula_sum '[Cs4 Ba4 Ga4 S12]'
_cell_volume [773.9012]
_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  0.1445  0.5000  0.0651  1
  Ba  Ba1  4  0.1463  0.5000  0.5731  1
  Ga  Ga2  4  0.0063  0.0000  0.2821  1
  S  S3  4  0.0039  0.5000  0.2840  1
  S  S4  4  0.1356  0.0000  0.7843  1
  S  S5  4  0.1491  0.0000  0.3496  1
]