data_[Nb8Se10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [8.8169]
_cell_length_b [8.8169]
_cell_length_c [18.6393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Nb4Se5]
_chemical_formula_sum '[Nb8 Se10]'
_cell_volume [1254.8386]
_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  6  0.1887  0.3774  0.4911  1
  Nb  Nb1  2  0.3333  0.6667  0.4030  1
  Se  Se2  6  0.0000  0.3540  0.5983  1
  Se  Se3  3  0.0000  0.5000  0.4044  1
  Se  Se4  1  0.0000  0.0000  0.4444  1
]