data_MoIr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   153.04
_cell_angle_beta   135.39
_cell_angle_gamma   52.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoIr2Cl
_chemical_formula_sum   'Mo1 Ir2 Cl1'
_cell_volume   64.71
_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
  Mo  Mo3  1  0.0  0.0  0.27  1.0
  Ir  Ir1  1  0.37  0.0  0.94  1.0
  Ir  Ir2  1  0.0  0.24  0.33  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_MoIr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   4.47
_cell_length_c   5.89
_cell_angle_alpha   112.3
_cell_angle_beta   103.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoIr2Cl
_chemical_formula_sum   'Mo1 Ir2 Cl1'
_cell_volume   64.71
_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
  Mo  Mo0  1  0.0  0.27  0.27  1.0
  Ir  Ir1  1  0.0  0.94  0.57  1.0
  Ir  Ir2  1  0.76  0.1  0.1  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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