data_[Bi1Te1I6]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4087]
_cell_length_b [7.7533]
_cell_length_c [8.0891]
_cell_angle_alpha [63.9418]
_cell_angle_beta [89.5995]
_cell_angle_gamma [62.9711]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BiTeI6]
_chemical_formula_sum '[Bi1 Te1 I6]'
_cell_volume [360.8956]
_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
[
  Bi  Bi0  1  0.5000  0.0000  0.5000  1
  Te  Te1  1  0.0000  0.0000  0.0000  1
  I  I2  2  0.0693  0.1715  0.2426  1
  I  I3  2  0.2394  0.1856  0.7497  1
  I  I4  2  0.3956  0.4816  0.2605  1
]