data_[V6Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [7.0405]
_cell_length_b [7.0405]
_cell_length_c [20.6872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [VSe]
_chemical_formula_sum '[V6 Se6]'
_cell_volume [888.0414]
_cell_formula_units_Z [6]
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
[
  V  V0  3  0.0000  0.6614  0.5400  1
  V  V1  2  0.3333  0.6667  0.4832  1
  V  V2  1  0.0000  0.0000  0.4338  1
  Se  Se3  3  0.0000  0.3067  0.4822  1
  Se  Se4  2  0.3333  0.6667  0.6027  1
  Se  Se5  1  0.0000  0.0000  0.3278  1
]