data_TaBBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   8.87
_cell_angle_alpha   109.71
_cell_angle_beta   109.71
_cell_angle_gamma   53.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBBr2
_chemical_formula_sum   'Ta1 B1 Br2'
_cell_volume   93.61
_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
  Ta  Ta3  1  0.44  0.0  0.8  1.0
  B  B0  1  0.48  0.0  0.52  1.0
  Br  Br1  1  0.11  0.0  0.75  1.0
  Br  Br2  1  0.81  0.0  0.24  1.0

data_TaBBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   3.77
_cell_length_c   8.38
_cell_angle_alpha   84.66
_cell_angle_beta   78.36
_cell_angle_gamma   63.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBBr2
_chemical_formula_sum   'Ta1 B1 Br2'
_cell_volume   93.61
_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
  Ta  Ta0  1  0.0  0.63  0.8  1.0
  B  B1  1  0.0  0.96  0.52  1.0
  Br  Br2  1  0.0  0.35  0.75  1.0
  Br  Br3  1  0.0  0.57  0.24  1.0

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