data_[Ti8P2S10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.0602]
_cell_length_b [3.4508]
_cell_length_c [7.0427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4441]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti4PS5]
_chemical_formula_sum '[Ti8 P2 S10]'
_cell_volume [358.7290]
_cell_formula_units_Z [2]
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  0.0018  0.0000  0.2456  1.0
  Ti  Ti1  4  0.1677  0.5000  0.0791  1.0
  P  P2  2  0.0000  0.5000  0.0000  1.0
  S  S3  4  0.1639  0.0000  0.3198  1.0
  S  S4  4  0.1685  0.0000  0.8253  1.0
  S  S5  2  0.0000  0.5000  0.5000  1.0
]