data_MgIrRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   133.79
_cell_angle_beta   133.79
_cell_angle_gamma   67.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgIrRu2
_chemical_formula_sum   'Mg1 Ir1 Ru2'
_cell_volume   58.32
_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
  Ir  Ir0  1  0.0  0.0  0.03  1.0
  Ru  Ru2  1  0.9  0.0  0.02  1.0
  Ru  Ru3  1  0.0  0.9  0.02  1.0

data_MgIrRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   4.85
_cell_angle_alpha   90.0
_cell_angle_beta   123.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgIrRu2
_chemical_formula_sum   'Mg2 Ir2 Ru4'
_cell_volume   116.64
_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
  Mg  Mg0  2  0.0  0.0  0.0  1.0
  Ru  Ru1  4  0.05  0.05  0.11  1.0
  Ir  Ir2  2  0.0  0.0  0.03  1.0

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