data_IrBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   147.62
_cell_angle_beta   121.14
_cell_angle_gamma   68.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrBr3
_chemical_formula_sum   'Ir1 Br3'
_cell_volume   119.33
_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
  Ir  Ir3  1  0.0  0.0  0.29  1.0
  Br  Br0  1  0.79  0.0  0.62  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.15  0.68  1.0

data_IrBr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   6.3
_cell_length_c   6.41
_cell_angle_alpha   119.43
_cell_angle_beta   106.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrBr3
_chemical_formula_sum   'Ir1 Br3'
_cell_volume   119.33
_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
  Ir  Ir0  1  0.71  0.71  0.71  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.17  0.38  0.17  1.0
  Br  Br3  1  0.32  0.47  0.47  1.0

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