data_La3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   5.12
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Zr
_chemical_formula_sum   'La3 Zr1'
_cell_volume   128.29
_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  0.76  0.56  0.64  1.0
  La  La1  1  0.76  0.56  0.49  1.0
  La  La2  1  0.0  0.0  0.57  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0

data_La3Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   5.12
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Zr
_chemical_formula_sum   'La3 Zr1'
_cell_volume   128.29
_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  0.0  0.57  1.0
  La  La1  1  0.76  0.56  0.49  1.0
  La  La2  1  0.76  0.56  0.64  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0

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