data_Mg2IrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   2.78
_cell_angle_alpha   102.48
_cell_angle_beta   102.48
_cell_angle_gamma   114.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2IrRu
_chemical_formula_sum   'Mg2 Ir1 Ru1'
_cell_volume   61.9
_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  0.85  0.84  0.27  1.0
  Mg  Mg2  1  0.85  0.16  0.27  1.0
  Ir  Ir0  1  0.8  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_Mg2IrRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   114.13
_cell_angle_beta   102.48
_cell_angle_gamma   102.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2IrRu
_chemical_formula_sum   'Mg2 Ir1 Ru1'
_cell_volume   61.9
_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  0.27  0.85  0.16  1.0
  Mg  Mg1  1  0.27  0.85  0.84  1.0
  Ir  Ir2  1  -0.0  0.8  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

Mg Mg Ir Ru