data_Ta5Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta5Br
_chemical_formula_sum   'Ta5 Br1'
_cell_volume   113.47
_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  0.33  0.0  0.51  1.0
  Ta  Ta2  1  0.89  0.54  0.51  1.0
  Ta  Ta3  1  0.33  0.89  0.51  1.0
  Ta  Ta4  1  0.56  0.48  0.0  1.0
  Ta  Ta5  1  0.0  0.95  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ta5Br
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.11
_cell_length_b   5.02
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ta5Br
_chemical_formula_sum   'Ta5 Br1'
_cell_volume   113.47
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.95  1.0
  Ta  Ta1  1  0.33  0.5  0.0  1.0
  Ta  Ta2  1  0.33  0.5  0.89  1.0
  Ta  Ta3  1  0.56  0.0  0.48  1.0
  Ta  Ta4  1  0.89  0.5  0.54  1.0
  Br  Br5  1  0.0  0.0  0.0  1.0

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