data_[Ti4V12S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  V  1.6300  1.3500  0.7775
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1075]
_cell_length_b [3.1883]
_cell_length_c [10.6611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiV3S]
_chemical_formula_sum '[Ti4 V12 S4]'
_cell_volume [275.5799]
_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  4  0.1563  0.2500  0.0121  1.0
  V  V1  4  0.0532  0.2500  0.4165  1.0
  V  V2  4  0.0921  0.7500  0.2285  1.0
  V  V3  4  0.1557  0.7500  0.7926  1.0
  S  S4  4  0.1516  0.2500  0.6288  1.0
]