data_Ir2SeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   8.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir2SeBr
_chemical_formula_sum   'Ir2 Se1 Br1'
_cell_volume   77.84
_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  Ir1  1  0.0  0.0  0.3  1.0
  Ir  Ir2  1  0.52  0.52  0.01  1.0
  Se  Se3  1  0.0  0.0  0.48  1.0
  Br  Br0  1  0.52  0.52  0.79  1.0

data_Ir2SeBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   8.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ir2SeBr
_chemical_formula_sum   'Ir4 Se2 Br2'
_cell_volume   155.68
_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  0.3  1.0
  Ir  Ir1  2  0.02  0.5  0.01  1.0
  Se  Se2  2  0.0  0.0  0.48  1.0
  Br  Br3  2  0.02  0.5  0.79  1.0

Ir Ir Se Br
Ir Ir Se Br 0 2 o o o 1 3 o o - 