data_ZrGa2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   4.18
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   103.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGa2Ru
_chemical_formula_sum   'Zr1 Ga2 Ru1'
_cell_volume   65.95
_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  0.86  0.0  0.97  1.0
  Ga  Ga0  1  0.44  0.09  0.98  1.0
  Ga  Ga1  1  0.48  0.0  0.39  1.0
  Ru  Ru2  1  0.07  0.09  0.24  1.0

data_ZrGa2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.18
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   103.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGa2Ru
_chemical_formula_sum   'Zr1 Ga2 Ru1'
_cell_volume   65.95
_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  0.86  0.0  0.97  1.0
  Ga  Ga1  1  0.44  0.09  0.98  1.0
  Ga  Ga2  1  0.48  0.0  0.39  1.0
  Ru  Ru3  1  0.07  0.09  0.24  1.0

Zr Ga Ga Ru
Zr Ga Ga Ru 0 1 o o o 0 3 + o + 2 3 o o o 