data_[Nb4Co4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Co  1.8800  1.3500  0.7683
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0562]
_cell_length_b [6.1602]
_cell_length_c [7.6896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7385]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NbCoSe2]
_chemical_formula_sum '[Nb4 Co4 Se8]'
_cell_volume [337.7611]
_cell_formula_units_Z [4]
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  0.4750  0.5219  0.2939  1.0
  Co  Co1  4  0.3865  0.1488  0.4478  1.0
  Se  Se2  4  0.2014  0.2455  0.1092  1.0
  Se  Se3  4  0.2935  0.7452  0.9400  1.0
]