data_MoIr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   2.82
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoIr2Cl
_chemical_formula_sum   'Mo1 Ir2 Cl1'
_cell_volume   65.21
_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  0.4  0.0  0.75  1.0
  Ir  Ir1  1  0.4  0.0  0.34  1.0
  Ir  Ir2  1  0.0  0.0  0.05  1.0
  Cl  Cl0  1  0.0  0.0  0.71  1.0

data_MoIr2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.82
_cell_length_b   4.85
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MoIr2Cl
_chemical_formula_sum   'Mo2 Ir4 Cl2'
_cell_volume   130.42
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.1  0.5  0.25  1.0
  Ir  Ir1  2  0.0  0.0  0.95  1.0
  Ir  Ir2  2  0.1  0.5  0.66  1.0
  Cl  Cl3  2  0.0  0.0  0.29  1.0

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