data_[Ti2In2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.9591]
_cell_length_b [3.4281]
_cell_length_c [8.1524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7939]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TiInS2]
_chemical_formula_sum '[Ti2 In2 S4]'
_cell_volume [166.5262]
_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  0.0877  0.0000  0.1943  1.0
  In  In1  2  0.0704  0.0000  0.6942  1.0
  S  S2  2  0.2573  0.5000  0.3712  1.0
  S  S3  2  0.4172  0.0000  0.0175  1.0
]