data_BTeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72
_cell_length_b   6.72
_cell_length_c   6.72
_cell_angle_alpha   154.23
_cell_angle_beta   108.46
_cell_angle_gamma   77.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BTeBr2
_chemical_formula_sum   'B1 Te1 Br2'
_cell_volume   123.61
_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
  Te  Te3  1  0.0  0.0  0.25  1.0
  Br  Br1  1  0.5  0.0  0.53  1.0
  Br  Br2  1  0.0  0.93  0.72  1.0

data_BTeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   6.72
_cell_length_c   6.72
_cell_angle_alpha   71.54
_cell_angle_beta   77.12
_cell_angle_gamma   77.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BTeBr2
_chemical_formula_sum   'B1 Te1 Br2'
_cell_volume   123.61
_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
  Te  Te1  1  0.25  0.0  0.75  1.0
  Br  Br2  1  0.03  0.5  0.47  1.0
  Br  Br3  1  0.72  -0.0  0.21  1.0

B Te Br Br