data_[Nb4Se4I12]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.3779]
_cell_length_b [7.7079]
_cell_length_c [13.7721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4229]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [NbSeI3]
_chemical_formula_sum '[Nb4 Se4 I12]'
_cell_volume [774.7464]
_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  0.0677  0.3794  0.6553  1.0
  Se  Se1  4  0.1482  0.1389  0.7946  1.0
  I  I2  4  0.1486  0.3143  0.0347  1.0
  I  I3  4  0.2473  0.4099  0.3053  1.0
  I  I4  4  0.3663  0.2261  0.5869  1.0
]