data_ReIr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   5.88
_cell_angle_alpha   153.17
_cell_angle_beta   135.4
_cell_angle_gamma   52.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReIr2Cl
_chemical_formula_sum   'Re1 Ir2 Cl1'
_cell_volume   64.17
_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  0.0  0.0  0.27  1.0
  Ir  Ir1  1  0.0  0.23  0.31  1.0
  Ir  Ir2  1  0.36  0.0  0.96  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_ReIr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.46
_cell_length_c   5.88
_cell_angle_alpha   112.3
_cell_angle_beta   103.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReIr2Cl
_chemical_formula_sum   'Re1 Ir2 Cl1'
_cell_volume   64.17
_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  0.27  0.27  1.0
  Ir  Ir1  1  0.0  0.96  0.59  1.0
  Ir  Ir2  1  0.77  0.08  0.08  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Re Ir Ir Cl
Re Ir Ir Cl 0 1 o o o 0 2 o o o 0 2 - o - 1 3 o o o 1 2 o + o 1 2 o o - 2 3 o - o 2 3 o o + 2 2 o + + 