data_[Ti2Mo4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Mo  2.1600  1.4500  0.7750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.0457]
_cell_length_b [3.2150]
_cell_length_c [6.0193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6111]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti(MoS2)2]
_chemical_formula_sum '[Ti2 Mo4 S8]'
_cell_volume [229.5242]
_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  0.2427  0.5000  0.6822  1.0
  Mo  Mo1  2  0.0017  0.0000  0.0073  1.0
  Mo  Mo2  2  0.2577  0.0000  0.3157  1.0
  S  S3  2  0.1051  0.0000  0.4415  1.0
  S  S4  2  0.1381  0.5000  0.9717  1.0
  S  S5  2  0.3603  0.0000  0.0253  1.0
  S  S6  2  0.3945  0.5000  0.5563  1.0
]