data_[Ti2V2S6]
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 [P-1]
_cell_length_a [5.9442]
_cell_length_b [5.9492]
_cell_length_c [6.5458]
_cell_angle_alpha [63.2790]
_cell_angle_beta [63.5299]
_cell_angle_gamma [60.7933]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TiVS3]
_chemical_formula_sum '[Ti2 V2 S6]'
_cell_volume [172.7028]
_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  0.3303  0.3415  0.9935  1.0
  V  V1  2  0.1571  0.1537  0.5039  1.0
  S  S2  2  0.0814  0.4212  0.7417  1.0
  S  S3  2  0.2512  0.9159  0.2492  1.0
  S  S4  2  0.4256  0.7534  0.7413  1.0
]