data_[Nb2As2I3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.4032]
_cell_length_b [3.6019]
_cell_length_c [20.9947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Nb2As2I3]
_chemical_formula_sum '[Nb2 As2 I3]'
_cell_volume [635.4579]
_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  0.6982  0.5000  0.5537  1
  Nb  Nb1  1  0.9615  0.0000  0.4618  1
  As  As2  1  0.6434  0.0000  0.4717  1
  As  As3  1  0.9829  0.5000  0.5620  1
  I  I4  1  0.2299  0.5000  0.4430  1
  I  I5  1  0.5704  0.0000  0.6467  1
  I  I6  1  0.8602  0.5000  0.3611  1
]