data_LaZrAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.45
_cell_length_b   10.45
_cell_length_c   10.45
_cell_angle_alpha   17.76
_cell_angle_beta   17.76
_cell_angle_gamma   17.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrAl2
_chemical_formula_sum   'La1 Zr1 Al2'
_cell_volume   92.57
_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  La2  1  0.0  0.0  0.42  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.0  0.0  0.9  1.0
  Al  Al1  1  0.0  0.0  0.94  1.0

data_LaZrAl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.59
_cell_length_b   3.22
_cell_length_c   10.45
_cell_angle_alpha   90.0
_cell_angle_beta   100.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaZrAl2
_chemical_formula_sum   'La2 Zr2 Al4'
_cell_volume   185.13
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.58  1.0
  Zr  Zr1  2  0.0  0.0  0.0  1.0
  Al  Al2  2  0.0  0.0  0.06  1.0
  Al  Al3  2  0.0  0.0  0.1  1.0

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