data_Mg2IrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   122.08
_cell_angle_beta   122.08
_cell_angle_gamma   86.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2IrRu
_chemical_formula_sum   'Mg2 Ir1 Ru1'
_cell_volume   62.47
_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  Mg1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.18  0.0  0.64  1.0
  Ir  Ir0  1  0.0  0.18  0.64  1.0
  Ru  Ru3  1  0.0  0.0  0.28  1.0

data_Mg2IrRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   4.5
_cell_angle_alpha   118.96
_cell_angle_beta   118.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2IrRu
_chemical_formula_sum   'Mg2 Ir1 Ru1'
_cell_volume   62.47
_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
  Mg  Mg1  1  0.64  0.46  0.46  1.0
  Ru  Ru2  1  0.28  0.28  0.28  1.0
  Ir  Ir3  1  0.46  0.64  0.46  1.0

Mg Mg Ir Ru