data_SrIr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   3.1
_cell_angle_alpha   104.57
_cell_angle_beta   104.57
_cell_angle_gamma   124.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrIr2Br
_chemical_formula_sum   'Sr1 Ir2 Br1'
_cell_volume   80.45
_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  Sr3  1  0.84  0.0  0.0  1.0
  Ir  Ir1  1  0.58  0.72  0.3  1.0
  Ir  Ir2  1  0.58  0.28  0.3  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_SrIr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.77
_cell_length_c   6.14
_cell_angle_alpha   112.83
_cell_angle_beta   104.57
_cell_angle_gamma   90.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrIr2Br
_chemical_formula_sum   'Sr1 Ir2 Br1'
_cell_volume   80.45
_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  0.0  0.84  1.0
  Ir  Ir1  1  0.02  0.72  0.3  1.0
  Ir  Ir2  1  0.58  0.28  0.86  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Sr Ir Ir Br