data_[Nb4Bi4I4O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Bi  2.0200  1.6000  1.0350
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2295]
_cell_length_b [6.9360]
_cell_length_c [7.1901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2886]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbBiIO4]
_chemical_formula_sum '[Nb4 Bi4 I4 O16]'
_cell_volume [591.0223]
_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  0.1294  0.5000  0.2641  1
  Bi  Bi1  4  0.2157  0.5000  0.8378  1
  I  I2  4  0.0247  0.0000  0.6916  1
  O  O3  8  0.1790  0.2903  0.1379  1
  O  O4  4  0.0272  0.5000  0.7770  1
  O  O5  4  0.1987  0.5000  0.5272  1
]