data_NiGe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   4.89
_cell_angle_alpha   100.71
_cell_angle_beta   100.71
_cell_angle_gamma   42.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiGe2Ru
_chemical_formula_sum   'Ni1 Ge2 Ru1'
_cell_volume   56.5
_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  Ni2  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.22  0.0  0.61  1.0
  Ge  Ge1  1  0.64  0.0  0.18  1.0
  Ru  Ru3  1  0.43  0.0  0.39  1.0

data_NiGe2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.2
_cell_length_c   4.89
_cell_angle_alpha   100.71
_cell_angle_beta   90.0
_cell_angle_gamma   111.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiGe2Ru
_chemical_formula_sum   'Ni1 Ge2 Ru1'
_cell_volume   56.5
_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  0.0  0.36  0.82  1.0
  Ge  Ge2  1  0.0  0.78  0.39  1.0
  Ru  Ru3  1  0.0  0.57  0.61  1.0

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