data_[Bi4Te4I4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9690]
_cell_length_b [3.9690]
_cell_length_c [29.2475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [BiTeIO3]
_chemical_formula_sum '[Bi4 Te4 I4 O12]'
_cell_volume [460.7374]
_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
[
  Bi  Bi0  2  0.0000  0.5000  0.0429  1
  Bi  Bi1  2  0.0000  0.5000  0.7108  1
  Te  Te2  2  0.0000  0.5000  0.2121  1
  Te  Te3  2  0.0000  0.5000  0.3751  1
  I  I4  2  0.0000  0.5000  0.5560  1
  I  I5  2  0.0000  0.5000  0.8928  1
  O  O6  4  0.0000  0.0000  0.2274  1
  O  O7  4  0.0000  0.0000  0.3446  1
  O  O8  2  0.0000  0.0000  0.0000  1
  O  O9  2  0.0000  0.5000  0.2800  1
]