data_[Bi1Te1Br1]
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 [Pm]
_cell_length_a [4.1608]
_cell_length_b [15.0000]
_cell_length_c [7.9783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4053]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BiTeBr]
_chemical_formula_sum '[Bi1 Te1 Br1]'
_cell_volume [484.3780]
_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  0.2364  0.5000  0.0136  1
  Te  Te1  1  0.6298  0.5000  0.7480  1
  Br  Br2  1  0.8825  0.5000  0.2995  1
]