data_LaZn2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   4.26
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   98.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZn2Ru
_chemical_formula_sum   'La1 Zn2 Ru1'
_cell_volume   79.54
_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
  La  La0  1  0.08  0.13  0.97  1.0
  Zn  Zn2  1  0.14  0.13  0.67  1.0
  Zn  Zn3  1  0.55  0.0  0.03  1.0
  Ru  Ru1  1  0.01  0.0  0.52  1.0

data_LaZn2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   4.26
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   98.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZn2Ru
_chemical_formula_sum   'La1 Zn2 Ru1'
_cell_volume   79.54
_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
  La  La0  1  0.08  0.13  0.97  1.0
  Zn  Zn1  1  0.14  0.13  0.67  1.0
  Zn  Zn2  1  0.55  0.0  0.03  1.0
  Ru  Ru3  1  0.01  0.0  0.52  1.0

La Zn Zn Ru
La Zn Zn Ru 0 2 - o + 0 2 o o + 0 1 o o o 1 3 o o o 