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 [5.9367]
_cell_length_b [5.9418]
_cell_length_c [6.5371]
_cell_angle_alpha [63.2710]
_cell_angle_beta [63.5289]
_cell_angle_gamma [60.7744]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TiVS3]
_chemical_formula_sum '[Ti2 V2 S6]'
_cell_volume [172.0033]
_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  0.3304  0.3414  0.9936  1
  V  V1  2  0.1571  0.1537  0.5039  1
  S  S2  2  0.0815  0.4211  0.7417  1
  S  S3  2  0.2511  0.9159  0.2493  1
  S  S4  2  0.4256  0.7534  0.7412  1
]