data_[Ti4Mo8S16]
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 [C2]
_cell_length_a [10.4026]
_cell_length_b [8.5776]
_cell_length_c [6.9395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.5115]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ti(MoS2)2]
_chemical_formula_sum '[Ti4 Mo8 S16]'
_cell_volume [484.5175]
_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  2  0.0000  0.8886  0.5000  1
  Ti  Ti1  2  0.0000  0.9058  0.0000  1
  Mo  Mo2  4  0.0028  0.3902  0.7877  1
  Mo  Mo3  4  0.1824  0.6110  0.1683  1
  S  S4  4  0.0004  0.6722  0.7444  1
  S  S5  4  0.0385  0.0911  0.7781  1
  S  S6  4  0.1985  0.3766  0.6857  1
  S  S7  4  0.2157  0.3368  0.2105  1
]