data_MoIr2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   4.01
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoIr2Au
_chemical_formula_sum   'Mo1 Ir2 Au1'
_cell_volume   62.48
_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  0.67  1.0
  Ir  Ir1  1  0.0  0.0  0.07  1.0
  Ir  Ir2  1  0.39  0.01  0.46  1.0
  Au  Au0  1  0.39  0.01  0.21  1.0

data_MoIr2Au
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.78
_cell_length_b   4.01
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MoIr2Au
_chemical_formula_sum   'Mo1 Ir2 Au1'
_cell_volume   62.48
_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  0.0  0.0  0.67  1.0
  Ir  Ir1  1  0.0  0.0  0.07  1.0
  Ir  Ir2  1  0.39  0.0  0.46  1.0
  Au  Au3  1  0.39  0.0  0.21  1.0

Mo Ir Ir Au
Mo Ir Ir Au 0 2 o o o 1 3 o o o 2 3 o o o 