data_[Ti4Ge4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.1111]
_cell_length_b [3.5053]
_cell_length_c [13.4220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiGeS3]
_chemical_formula_sum '[Ti4 Ge4 S12]'
_cell_volume [428.6571]
_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  4  0.1534  0.2500  0.4527  1.0
  Ge  Ge1  4  0.0709  0.2500  0.8393  1.0
  S  S2  4  0.0128  0.2500  0.6072  1.0
  S  S3  4  0.1783  0.2500  0.0083  1.0
  S  S4  4  0.2349  0.7500  0.7869  1.0
]