data_GaCu2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.92
_cell_length_c   4.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCu2Ru
_chemical_formula_sum   'Ga1 Cu2 Ru1'
_cell_volume   52.22
_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
  Ga  Ga2  1  0.62  0.0  0.06  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.62  0.96  0.0  1.0
  Ru  Ru3  1  0.0  0.96  0.06  1.0

data_GaCu2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   3.92
_cell_length_c   4.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCu2Ru
_chemical_formula_sum   'Ga1 Cu2 Ru1'
_cell_volume   52.22
_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
  Ga  Ga0  1  0.62  0.0  0.06  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.62  0.96  -0.0  1.0
  Ru  Ru3  1  0.0  0.96  0.06  1.0

Ga Cu Cu Ru
Ga Cu Cu Ru 0 2 o - o 1 3 o - o 