data_B2TeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.44
_cell_length_b   7.44
_cell_length_c   7.44
_cell_angle_alpha   153.7
_cell_angle_beta   153.7
_cell_angle_gamma   37.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2TeBr
_chemical_formula_sum   'B2 Te1 Br1'
_cell_volume   80.85
_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
  B  B0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.69  0.0  0.52  1.0
  Te  Te3  1  0.0  0.69  0.52  1.0
  Br  Br2  1  0.0  0.0  0.05  1.0

data_B2TeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   7.44
_cell_angle_alpha   103.15
_cell_angle_beta   103.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2TeBr
_chemical_formula_sum   'B2 Te1 Br1'
_cell_volume   80.85
_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
  B  B0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.48  0.0  0.17  1.0
  Te  Te2  1  0.17  0.69  0.17  1.0
  Br  Br3  1  0.95  0.0  0.95  1.0

B B Te Br
B B Te Br 0 3 o o o 1 2 + - o 