data_LaZr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   143.26
_cell_angle_beta   130.29
_cell_angle_gamma   63.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr3
_chemical_formula_sum   'La1 Zr3'
_cell_volume   99.79
_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  0.15  1.0
  Zr  Zr1  1  0.0  0.54  0.64  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.91  0.0  0.51  1.0

data_LaZr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   5.09
_cell_length_c   6.05
_cell_angle_alpha   114.86
_cell_angle_beta   108.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr3
_chemical_formula_sum   'La1 Zr3'
_cell_volume   99.79
_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  0.85  0.85  0.85  1.0
  Zr  Zr1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.36  0.9  0.9  1.0
  Zr  Zr3  1  0.4  0.49  0.4  1.0

La Zr Zr Zr