data_TaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25
_cell_length_b   7.25
_cell_length_c   7.23
_cell_angle_alpha   115.89
_cell_angle_beta   115.89
_cell_angle_gamma   26.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBr
_chemical_formula_sum   'Ta3 Br3'
_cell_volume   150.24
_cell_formula_units_Z   3
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  0.25  0.0  0.38  1.0
  Ta  Ta4  1  0.76  0.0  0.26  1.0
  Ta  Ta5  1  0.57  0.0  0.23  1.0
  Br  Br0  1  0.98  0.0  0.06  1.0
  Br  Br1  1  0.11  0.0  0.62  1.0
  Br  Br2  1  0.52  0.0  0.21  1.0

data_TaBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   7.23
_cell_length_c   7.25
_cell_angle_alpha   115.89
_cell_angle_beta   103.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBr
_chemical_formula_sum   'Ta3 Br3'
_cell_volume   150.24
_cell_formula_units_Z   3
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  0.23  0.57  1.0
  Ta  Ta1  1  0.0  0.26  0.76  1.0
  Ta  Ta2  1  0.0  0.38  0.25  1.0
  Br  Br3  1  0.0  0.06  0.98  1.0
  Br  Br4  1  0.0  0.21  0.52  1.0
  Br  Br5  1  0.0  0.62  0.11  1.0

Ta Ta Ta Br Br Br
Ta Ta Ta Br Br Br 0 3 - o o 0 4 o o o 0 5 o o o 1 5 o o o 1 2 o o o 1 3 o o o 1 4 + o o 2 5 o o o 