data_Mg2NiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   3.88
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2NiRu
_chemical_formula_sum   'Mg2 Ni1 Ru1'
_cell_volume   61.25
_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  0.46  1.0
  Mg  Mg1  1  0.41  0.94  0.53  1.0
  Ni  Ni2  1  0.0  0.0  0.87  1.0
  Ru  Ru3  1  0.41  0.94  0.15  1.0

data_Mg2NiRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   3.88
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2NiRu
_chemical_formula_sum   'Mg2 Ni1 Ru1'
_cell_volume   61.25
_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  0.46  1.0
  Mg  Mg1  1  0.41  0.94  0.53  1.0
  Ni  Ni2  1  0.0  0.0  0.87  1.0
  Ru  Ru3  1  0.41  0.94  0.15  1.0

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