data_[Nb3Se2Cl2]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.2625]
_cell_length_b [5.0121]
_cell_length_c [21.6944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Nb3(SeCl)2]
_chemical_formula_sum '[Nb3 Se2 Cl2]'
_cell_volume [354.7502]
_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  2  0.0000  0.0000  0.4347  1
  Nb  Nb1  1  0.5000  0.5000  0.5000  1
  Se  Se2  2  0.0000  0.5000  0.4061  1
  Cl  Cl3  2  0.5000  0.0000  0.3457  1
]