data_TaIrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   8.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaIrBr2
_chemical_formula_sum   'Ta1 Ir1 Br2'
_cell_volume   88.53
_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  0.0  0.0  0.34  1.0
  Ir  Ir2  1  0.58  0.58  0.88  1.0
  Br  Br0  1  0.58  0.58  0.24  1.0
  Br  Br1  1  0.0  0.0  0.77  1.0

data_TaIrBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   8.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaIrBr2
_chemical_formula_sum   'Ta2 Ir2 Br4'
_cell_volume   177.05
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.34  1.0
  Ir  Ir1  2  0.08  0.5  0.88  1.0
  Br  Br2  2  0.0  0.0  0.77  1.0
  Br  Br3  2  0.08  0.5  0.24  1.0

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