data_[Nb3Se4]
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 [4.5831]
_cell_length_b [17.6283]
_cell_length_c [17.6283]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nb3Se4]
_chemical_formula_sum '[Nb3 Se4]'
_cell_volume [1233.4130]
_cell_formula_units_Z [1]
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  0.2488  0.9747  0.4078  1
  Nb  Nb1  1  0.2490  0.0596  0.5941  1
  Nb  Nb2  1  0.7561  0.9722  0.4984  1
  Se  Se3  1  0.2595  0.8882  0.4936  1
  Se  Se4  1  0.7494  0.9149  0.3279  1
  Se  Se5  1  0.7496  0.0715  0.6714  1
  Se  Se6  1  0.9876  0.1190  0.5068  1
]