data_NiGeRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   147.17
_cell_angle_beta   130.02
_cell_angle_gamma   61.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiGeRu2
_chemical_formula_sum   'Ni1 Ge1 Ru2'
_cell_volume   55.08
_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
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.0  0.0  0.41  1.0
  Ru  Ru2  1  0.0  0.16  0.95  1.0
  Ru  Ru3  1  0.45  0.0  0.45  1.0

data_NiGeRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.32
_cell_length_c   5.12
_cell_angle_alpha   114.99
_cell_angle_beta   106.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiGeRu2
_chemical_formula_sum   'Ni1 Ge1 Ru2'
_cell_volume   55.08
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.59  0.59  0.59  1.0
  Ru  Ru2  1  0.05  0.21  0.21  1.0
  Ru  Ru3  1  0.99  0.55  0.99  1.0

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