data_La2MgZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   11.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2MgZr
_chemical_formula_sum   'La2 Mg1 Zr1'
_cell_volume   116.51
_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  0.3  1.0
  La  La1  1  0.86  0.0  0.4  1.0
  Mg  Mg2  1  0.0  0.0  0.48  1.0
  Zr  Zr3  1  0.86  0.0  0.97  1.0

data_La2MgZr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   11.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2MgZr
_chemical_formula_sum   'La2 Mg1 Zr1'
_cell_volume   116.51
_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  0.3  1.0
  La  La1  1  0.86  0.0  0.4  1.0
  Mg  Mg2  1  0.0  0.0  0.48  1.0
  Zr  Zr3  1  0.86  0.0  0.97  1.0

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