data_Zn2GeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   136.74
_cell_angle_beta   136.74
_cell_angle_gamma   62.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2GeRu
_chemical_formula_sum   'Zn2 Ge1 Ru1'
_cell_volume   57.67
_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
  Zn  Zn2  1  0.0  0.84  0.13  1.0
  Zn  Zn3  1  0.84  0.0  0.13  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.0  0.26  1.0

data_Zn2GeRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   121.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zn2GeRu
_chemical_formula_sum   'Zn4 Ge2 Ru2'
_cell_volume   115.34
_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
  Zn  Zn0  4  0.29  0.42  0.71  1.0
  Ge  Ge1  2  0.0  0.0  0.0  1.0
  Ru  Ru2  2  0.24  0.5  0.74  1.0

Zn Zn Ge Ru
Zn Zn Ge Ru 0 3 o + o 0 2 o + o 1 3 + o o 1 2 + o o 2 3 o o o 