data_[Ti4Cr4S4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.2229]
_cell_length_b [3.1543]
_cell_length_c [11.9444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiCrSO]
_chemical_formula_sum '[Ti4 Cr4 S4 O4]'
_cell_volume [234.4553]
_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  0.1727  0.7500  0.4538  1
  Cr  Cr1  4  0.0527  0.2500  0.2370  1
  S  S2  4  0.2022  0.2500  0.6093  1
  O  O3  4  0.2173  0.7500  0.8569  1
]