data_[Nb4Se2I4]
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 [C2/m]
_cell_length_a [7.8966]
_cell_length_b [3.6673]
_cell_length_c [10.4755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2712]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb2SeI2]
_chemical_formula_sum '[Nb4 Se2 I4]'
_cell_volume [282.6967]
_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  4  0.1512  0.0000  0.3918  1
  Se  Se1  2  0.0000  0.5000  0.5000  1
  I  I2  4  0.2416  0.5000  0.1985  1
]