data_Mg2FeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   2.69
_cell_angle_alpha   98.47
_cell_angle_beta   98.47
_cell_angle_gamma   116.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2FeRu
_chemical_formula_sum   'Mg2 Fe1 Ru1'
_cell_volume   61.16
_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  0.98  0.18  0.29  1.0
  Mg  Mg2  1  0.98  0.82  0.29  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.71  0.0  0.0  1.0

data_Mg2FeRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   116.26
_cell_angle_beta   98.47
_cell_angle_gamma   98.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2FeRu
_chemical_formula_sum   'Mg2 Fe1 Ru1'
_cell_volume   61.16
_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  0.29  0.98  0.82  1.0
  Mg  Mg1  1  0.29  0.98  0.18  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.71  0.0  1.0

Mg Mg Fe Ru
Mg Mg Fe Ru 0 3 o o o 0 2 + o o 1 2 + + o 2 3 - o o 