data_Mg2GeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   3.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2GeRu
_chemical_formula_sum   'Mg2 Ge1 Ru1'
_cell_volume   66.82
_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  0.35  0.03  0.51  1.0
  Mg  Mg2  1  0.35  0.97  0.51  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.71  0.0  0.0  1.0

data_Mg2GeRu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.89
_cell_length_b   3.03
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   112.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Mg2GeRu
_chemical_formula_sum   'Mg2 Ge1 Ru1'
_cell_volume   66.82
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.35  0.5  0.97  1.0
  Mg  Mg1  1  0.35  0.5  0.03  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.71  0.0  0.0  1.0

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