data_[Te8Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [15.7853]
_cell_length_b [4.1508]
_cell_length_c [12.2148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.3651]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TeBr]
_chemical_formula_sum '[Te8 Br8]'
_cell_volume [627.5126]
_cell_formula_units_Z [8]
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
[
  Te  Te0  4  0.1207  0.0000  0.8231  1.0
  Te  Te1  4  0.2361  0.0000  0.1525  1.0
  Br  Br2  4  0.0130  0.5000  0.1830  1.0
  Br  Br3  4  0.1761  0.5000  0.5847  1.0
]