data_[Nb2V2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  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 [10.4529]
_cell_length_b [7.2397]
_cell_length_c [6.2291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6218]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbVSe6]
_chemical_formula_sum '[Nb2 V2 Se12]'
_cell_volume [387.9149]
_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
[
  Nb  Nb0  2  0.0000  0.5000  0.5000  1
  V  V1  2  0.0000  0.0000  0.0000  1
  Se  Se2  8  0.1062  0.2453  0.8583  1
  Se  Se3  4  0.2388  0.0000  0.4284  1
]