data_[Ti2Ru2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ru  2.2000  1.3000  0.6610
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9399]
_cell_length_b [5.7623]
_cell_length_c [5.8126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0336]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TiRuS4]
_chemical_formula_sum '[Ti2 Ru2 S8]'
_cell_volume [198.6717]
_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  2  0.5000  0.0000  0.5000  1
  Ru  Ru1  2  0.0000  0.0000  0.0000  1
  S  S2  4  0.1072  0.1185  0.6244  1
  S  S3  4  0.3609  0.6318  0.6306  1
]