data_MgZn2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   30.65
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn2Ru
_chemical_formula_sum   'Mg1 Zn2 Ru1'
_cell_volume   60.85
_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  0.68  1.0
  Zn  Zn2  1  0.0  0.0  0.88  1.0
  Zn  Zn3  1  0.08  0.0  0.29  1.0
  Ru  Ru1  1  0.08  0.0  0.98  1.0

data_MgZn2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.16
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   105.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn2Ru
_chemical_formula_sum   'Mg1 Zn2 Ru1'
_cell_volume   60.85
_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  0.32  0.0  0.32  1.0
  Zn  Zn1  1  0.12  0.0  0.12  1.0
  Zn  Zn2  1  0.71  0.08  0.71  1.0
  Ru  Ru3  1  0.02  0.08  0.02  1.0

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