data_IrWBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   128.98
_cell_angle_beta   128.98
_cell_angle_gamma   75.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrWBr2
_chemical_formula_sum   'Ir1 W1 Br2'
_cell_volume   69.76
_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  Ir2  1  0.0  0.0  0.9  1.0
  W  W3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.12  0.0  0.95  1.0
  Br  Br1  1  0.0  0.12  0.95  1.0

data_IrWBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   127.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   IrWBr2
_chemical_formula_sum   'Ir2 W2 Br4'
_cell_volume   139.51
_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
  Ir  Ir0  2  0.0  0.0  0.9  1.0
  W  W1  2  0.0  0.0  0.0  1.0
  Br  Br2  4  0.44  0.44  0.83  1.0

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