data_LaZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.91
_cell_length_b   7.9
_cell_length_c   3.26
_cell_angle_alpha   78.3
_cell_angle_beta   77.89
_cell_angle_gamma   23.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2
_chemical_formula_sum   'La1 Zr2'
_cell_volume   80.47
_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  0.0  1.0
  Zr  Zr1  1  0.29  0.33  0.86  1.0
  Zr  Zr2  1  0.29  0.33  0.27  1.0

data_LaZr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   3.26
_cell_length_c   7.9
_cell_angle_alpha   101.7
_cell_angle_beta   101.7
_cell_angle_gamma   91.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2
_chemical_formula_sum   'La1 Zr2'
_cell_volume   80.47
_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  0.0  1.0
  Zr  Zr1  1  0.27  0.71  0.39  1.0
  Zr  Zr2  1  0.86  0.71  0.39  1.0

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