data_B2TeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63
_cell_length_b   3.14
_cell_length_c   7.4
_cell_angle_alpha   90.0
_cell_angle_beta   101.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2TeBr
_chemical_formula_sum   'B2 Te1 Br1'
_cell_volume   82.67
_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  0.65  0.0  0.04  1.0
  B  B1  1  0.43  0.57  0.7  1.0
  Te  Te3  1  0.13  0.57  0.92  1.0
  Br  Br2  1  0.27  0.0  0.46  1.0

data_B2TeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.63
_cell_length_c   7.4
_cell_angle_alpha   101.77
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2TeBr
_chemical_formula_sum   'B2 Te1 Br1'
_cell_volume   82.67
_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  0.35  0.96  1.0
  B  B1  1  0.43  0.57  0.3  1.0
  Te  Te2  1  0.43  0.87  0.08  1.0
  Br  Br3  1  0.0  0.73  0.54  1.0

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