data_ReIr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   6.55
_cell_angle_alpha   97.78
_cell_angle_beta   97.78
_cell_angle_gamma   36.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReIr2Br
_chemical_formula_sum   'Re1 Ir2 Br1'
_cell_volume   83.25
_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
  Re  Re3  1  0.69  0.0  0.85  1.0
  Ir  Ir1  1  0.49  0.0  0.89  1.0
  Ir  Ir2  1  0.17  0.0  0.69  1.0
  Br  Br0  1  0.42  0.0  0.78  1.0

data_ReIr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.65
_cell_length_c   6.55
_cell_angle_alpha   97.78
_cell_angle_beta   90.0
_cell_angle_gamma   108.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReIr2Br
_chemical_formula_sum   'Re1 Ir2 Br1'
_cell_volume   83.25
_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
  Re  Re0  1  0.0  0.31  0.15  1.0
  Ir  Ir1  1  0.0  0.51  0.11  1.0
  Ir  Ir2  1  0.0  0.83  0.31  1.0
  Br  Br3  1  0.0  0.58  0.22  1.0

Re Ir Ir Br