data_ZrGe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   4.16
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   95.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGe2Ru
_chemical_formula_sum   'Zr1 Ge2 Ru1'
_cell_volume   68.94
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.82  0.08  0.36  1.0
  Ge  Ge1  1  0.8  0.08  0.92  1.0
  Ru  Ru2  1  0.31  0.0  0.64  1.0

data_ZrGe2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.16
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   95.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGe2Ru
_chemical_formula_sum   'Zr1 Ge2 Ru1'
_cell_volume   68.94
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.8  0.08  0.92  1.0
  Ge  Ge2  1  0.82  0.08  0.36  1.0
  Ru  Ru3  1  0.31  0.0  0.64  1.0

Zr Ge Ge Ru
Zr Ge Ge Ru 0 2 - o - 0 1 - o o 0 3 o o - 1 3 o o o 1 3 + o o 1 2 o o - 2 3 + o o 2 3 o o o 