data_[Nb3As3I1]
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 [P1]
_cell_length_a [4.8925]
_cell_length_b [5.4203]
_cell_length_c [18.3729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [101.9520]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nb3As3I]
_chemical_formula_sum '[Nb3 As3 I1]'
_cell_volume [476.6556]
_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  0.0133  0.4291  0.4532  1
  Nb  Nb1  1  0.3958  0.1969  0.5316  1
  Nb  Nb2  1  0.7974  0.7630  0.5329  1
  As  As3  1  0.2839  0.6966  0.5775  1
  As  As4  1  0.5335  0.4838  0.4152  1
  As  As5  1  0.8953  0.2350  0.5866  1
  I  I6  1  0.1220  0.9407  0.4030  1
]