data_MgIrAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   145.07
_cell_angle_beta   130.4
_cell_angle_gamma   62.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgIrAu2
_chemical_formula_sum   'Mg1 Ir1 Au2'
_cell_volume   68.07
_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
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.63  1.0
  Au  Au0  1  0.0  0.27  0.31  1.0
  Au  Au1  1  0.62  0.0  0.32  1.0

data_MgIrAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.53
_cell_length_c   5.4
_cell_angle_alpha   114.8
_cell_angle_beta   107.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgIrAu2
_chemical_formula_sum   'Mg1 Ir1 Au2'
_cell_volume   68.07
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.37  0.37  0.37  1.0
  Au  Au2  1  0.3  0.68  0.3  1.0
  Au  Au3  1  0.69  0.96  0.96  1.0

Mg Ir Au Au
Mg Ir Au Au 0 2 o o o 1 3 - o o 