data_TaAl2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.05
_cell_angle_alpha   102.84
_cell_angle_beta   102.84
_cell_angle_gamma   32.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAl2Br
_chemical_formula_sum   'Ta1 Al2 Br1'
_cell_volume   76.95
_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  0.51  0.0  0.94  1.0
  Al  Al0  1  0.01  0.0  0.57  1.0
  Al  Al1  1  0.54  0.0  0.36  1.0
  Br  Br2  1  0.09  0.0  0.41  1.0

data_TaAl2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   5.05
_cell_length_c   5.43
_cell_angle_alpha   102.84
_cell_angle_beta   106.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAl2Br
_chemical_formula_sum   'Ta1 Al2 Br1'
_cell_volume   76.95
_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  0.94  0.51  1.0
  Al  Al1  1  0.0  0.36  0.54  1.0
  Al  Al2  1  0.0  0.57  0.01  1.0
  Br  Br3  1  0.0  0.41  0.09  1.0

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