data_[Ti4V2Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5601]
_cell_length_b [3.5204]
_cell_length_c [6.3281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0604]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2VSe4]
_chemical_formula_sum '[Ti4 V2 Se8]'
_cell_volume [269.0173]
_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  4  0.2479  0.5000  0.7130  1
  V  V1  2  0.0000  0.0000  0.0000  1
  Se  Se2  4  0.1126  0.0000  0.4482  1
  Se  Se3  4  0.1297  0.5000  0.9627  1
]