data_Sr2IrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   6.09
_cell_length_c   4.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2IrBr
_chemical_formula_sum   'Sr2 Ir1 Br1'
_cell_volume   119.92
_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
  Sr  Sr2  1  0.2  0.0  0.6  1.0
  Sr  Sr3  1  0.0  0.04  0.76  1.0
  Ir  Ir1  1  0.2  0.04  0.52  1.0
  Br  Br0  1  0.0  0.0  0.83  1.0

data_Sr2IrBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.41
_cell_length_b   4.47
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2IrBr
_chemical_formula_sum   'Sr2 Ir1 Br1'
_cell_volume   119.92
_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
  Sr  Sr0  1  0.0  0.24  0.96  1.0
  Sr  Sr1  1  0.8  0.4  0.0  1.0
  Ir  Ir2  1  0.8  0.48  0.96  1.0
  Br  Br3  1  0.0  0.17  0.0  1.0

Sr Sr Ir Br
Sr Sr Ir Br 0 2 o o o 1 3 o o o 