data_LaZr2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41
_cell_length_b   5.06
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Ru
_chemical_formula_sum   'La1 Zr2 Ru1'
_cell_volume   88.2
_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  0.0  0.53  0.56  1.0
  Zr  Zr2  1  0.7  0.0  0.56  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.7  0.53  0.0  1.0

data_LaZr2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   5.06
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Ru
_chemical_formula_sum   'La1 Zr2 Ru1'
_cell_volume   88.2
_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  0.0  0.53  0.56  1.0
  Zr  Zr1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.7  0.0  0.56  1.0
  Ru  Ru3  1  0.7  0.53  -0.0  1.0

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