data_[Bi8Te4F12]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.0834]
_cell_length_b [4.0822]
_cell_length_c [8.2060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3333]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Bi2TeF3]
_chemical_formula_sum '[Bi8 Te4 F12]'
_cell_volume [542.9052]
_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  4  0.0251  0.5000  0.2102  1
  Bi  Bi1  4  0.1833  0.0000  0.7572  1
  Te  Te2  4  0.1574  0.0000  0.3132  1
  F  F3  4  0.0719  0.0000  0.7952  1
  F  F4  4  0.1237  0.5000  0.6137  1
  F  F5  4  0.2013  0.5000  0.9531  1
]