data_Ta2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68
_cell_length_b   6.39
_cell_length_c   2.48
_cell_angle_alpha   85.88
_cell_angle_beta   72.43
_cell_angle_gamma   21.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2Br
_chemical_formula_sum   'Ta2 Br1'
_cell_volume   30.0
_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  Ta1  1  0.07  0.23  0.23  1.0
  Ta  Ta2  1  0.07  0.23  0.36  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ta2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.13
_cell_length_b   2.48
_cell_length_c   6.39
_cell_angle_alpha   85.88
_cell_angle_beta   80.39
_cell_angle_gamma   64.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2Br
_chemical_formula_sum   'Ta2 Br1'
_cell_volume   30.0
_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  0.93  0.3  0.3  1.0
  Ta  Ta1  1  0.93  0.43  0.3  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

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