data_[Ti14P4S4]
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 [Imm2]
_cell_length_a [3.3363]
_cell_length_b [12.6757]
_cell_length_c [7.6986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Ti7(PS)2]
_chemical_formula_sum '[Ti14 P4 S4]'
_cell_volume [325.5728]
_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  0.0000  0.1436  0.7217  1.0
  Ti  Ti1  4  0.0000  0.1799  0.1130  1.0
  Ti  Ti2  4  0.0000  0.3837  0.8902  1.0
  Ti  Ti3  2  0.0000  0.5000  0.4850  1.0
  P  P4  2  0.0000  0.0000  0.2359  1.0
  P  P5  2  0.0000  0.5000  0.1517  1.0
  S  S6  4  0.0000  0.2610  0.4118  1.0
]