data_Ta2AlBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   4.79
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2AlBr
_chemical_formula_sum   'Ta2 Al1 Br1'
_cell_volume   75.0
_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  Ta2  1  0.51  0.39  0.0  1.0
  Ta  Ta3  1  0.0  0.39  0.59  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.51  0.0  0.59  1.0

data_Ta2AlBr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.79
_cell_length_b   3.02
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ta2AlBr
_chemical_formula_sum   'Ta2 Al1 Br1'
_cell_volume   75.0
_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  0.39  0.0  0.59  1.0
  Ta  Ta1  1  0.39  0.5  0.0  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.5  0.59  1.0

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