data_BTe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.19
_cell_length_b   8.19
_cell_length_c   8.19
_cell_angle_alpha   155.93
_cell_angle_beta   155.05
_cell_angle_gamma   34.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BTe2Br
_chemical_formula_sum   'B1 Te2 Br1'
_cell_volume   94.55
_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  0.06  1.0
  Te  Te2  1  0.0  0.0  0.34  1.0
  Te  Te3  1  0.71  0.0  0.39  1.0
  Br  Br1  1  0.0  0.77  0.84  1.0

data_BTe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   3.54
_cell_length_c   8.19
_cell_angle_alpha   102.48
_cell_angle_beta   102.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BTe2Br
_chemical_formula_sum   'B1 Te2 Br1'
_cell_volume   94.55
_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  0.94  0.94  0.94  1.0
  Te  Te1  1  0.31  0.61  0.31  1.0
  Te  Te2  1  0.66  0.66  0.66  1.0
  Br  Br3  1  0.16  0.93  0.93  1.0

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