data_TaIrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   9.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   124.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaIrBr2
_chemical_formula_sum   'Ta1 Ir1 Br2'
_cell_volume   78.43
_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  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.61  1.0
  Br  Br0  1  0.5  0.0  0.19  1.0
  Br  Br1  1  0.5  0.0  0.02  1.0

data_TaIrBr2
_symmetry_space_group_name_H-M   P2
_cell_length_a   3.0
_cell_length_b   9.22
_cell_length_c   3.21
_cell_angle_alpha   90.0
_cell_angle_beta   117.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   TaIrBr2
_chemical_formula_sum   'Ta1 Ir1 Br2'
_cell_volume   78.43
_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  0.0  1.0
  Ir  Ir1  1  0.0  0.39  0.0  1.0
  Br  Br2  1  0.0  0.81  0.5  1.0
  Br  Br3  1  0.0  0.98  0.5  1.0

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