data_[Bi2Te12Br4]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.1860]
_cell_length_b [9.9243]
_cell_length_c [4.4784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1047]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Bi(Te3Br)2]
_chemical_formula_sum '[Bi2 Te12 Br4]'
_cell_volume [648.4538]
_cell_formula_units_Z [2]
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  0.0000  0.0000  1
  Te  Te1  8  0.1480  0.3541  0.6551  1
  Te  Te2  4  0.0000  0.3292  0.0000  1
  Br  Br3  4  0.1330  0.0000  0.6295  1
]