data_MoIr2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   6.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoIr2Pb
_chemical_formula_sum   'Mo1 Ir2 Pb1'
_cell_volume   71.5
_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  Mo2  1  0.0  0.0  0.02  1.0
  Ir  Ir0  1  0.0  0.0  0.17  1.0
  Ir  Ir1  1  0.63  0.63  0.79  1.0
  Pb  Pb3  1  0.63  0.63  0.14  1.0

data_MoIr2Pb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   6.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MoIr2Pb
_chemical_formula_sum   'Mo2 Ir4 Pb2'
_cell_volume   142.99
_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  0.0  0.0  0.02  1.0
  Ir  Ir1  2  0.0  0.0  0.17  1.0
  Ir  Ir2  2  0.13  0.5  0.79  1.0
  Pb  Pb3  2  0.13  0.5  0.14  1.0

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