data_[Nb2Se4]
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 [P1]
_cell_length_a [7.3790]
_cell_length_b [17.1844]
_cell_length_c [17.1844]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NbSe2]
_chemical_formula_sum '[Nb2 Se4]'
_cell_volume [1887.1118]
_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  1  0.5710  0.9907  0.5015  1
  Nb  Nb1  1  0.9290  0.0070  0.5117  1
  Se  Se2  1  0.2500  0.0058  0.4668  1
  Se  Se3  1  0.7253  0.1109  0.6387  1
  Se  Se4  1  0.7499  0.0194  0.3960  1
  Se  Se5  1  0.7749  0.8662  0.4852  1
]