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 [P2_1/m]
_cell_length_a [6.0316]
_cell_length_b [3.2968]
_cell_length_c [8.6122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6974]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiVS3]
_chemical_formula_sum '[Ti2 V2 S6]'
_cell_volume [165.6493]
_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  0.2683  0.2500  0.0043  1
  V  V1  2  0.1185  0.2500  0.6341  1
  S  S2  2  0.0215  0.7500  0.8268  1
  S  S3  2  0.2582  0.7500  0.4965  1
  S  S4  2  0.4930  0.7500  0.1817  1
]