data_[Ti16Ga4S32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ga  1.8100  1.3000  0.7600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.0189]
_cell_length_b [10.0189]
_cell_length_c [10.0189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ti4GaS8]
_chemical_formula_sum '[Ti16 Ga4 S32]'
_cell_volume [1005.6925]
_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
[
  Ti  Ti0  16  0.1124  0.1124  0.6124  1.0
  Ga  Ga1  4  0.0000  0.0000  0.0000  1.0
  S  S2  16  0.1248  0.1248  0.3752  1.0
  S  S3  16  0.1333  0.1333  0.8667  1.0
]