data_[Nb4B2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.0150]
_cell_length_b [3.4496]
_cell_length_c [19.4445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb2BSe6]
_chemical_formula_sum '[Nb4 B2 Se12]'
_cell_volume [1208.3508]
_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  4  0.1467  0.0000  0.5361  1
  B  B1  2  0.0000  0.5000  0.5000  1
  Se  Se2  4  0.0808  0.5000  0.6143  1
  Se  Se3  4  0.0890  0.5000  0.4433  1
  Se  Se4  4  0.2494  0.0000  0.4286  1
]