data_[Ti4Mn2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.1252]
_cell_length_b [3.4419]
_cell_length_c [5.9755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2MnS4]
_chemical_formula_sum '[Ti4 Mn2 S8]'
_cell_volume [240.8644]
_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  0.2473  0.5000  0.7629  1.0
  Mn  Mn1  2  0.0000  0.0000  0.0000  1.0
  S  S2  4  0.1222  0.0000  0.7902  1.0
  S  S3  4  0.1286  0.5000  0.2959  1.0
]