data_MoIrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.02
_cell_length_c   7.87
_cell_angle_alpha   90.0
_cell_angle_beta   92.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoIrCl2
_chemical_formula_sum   'Mo1 Ir1 Cl2'
_cell_volume   74.02
_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  0.63  0.0  0.17  1.0
  Ir  Ir2  1  0.05  0.51  0.68  1.0
  Cl  Cl0  1  0.66  0.51  0.32  1.0
  Cl  Cl1  1  0.86  0.0  0.63  1.0

data_MoIrCl2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.11
_cell_length_b   3.02
_cell_length_c   7.87
_cell_angle_alpha   90.0
_cell_angle_beta   92.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MoIrCl2
_chemical_formula_sum   'Mo1 Ir1 Cl2'
_cell_volume   74.02
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.63  0.0  0.17  1.0
  Ir  Ir1  1  0.05  0.5  0.68  1.0
  Cl  Cl2  1  0.66  0.5  0.32  1.0
  Cl  Cl3  1  0.86  0.0  0.63  1.0

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