data_LaAl3Ni2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   74.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAl3Ni2
_chemical_formula_sum   'La2 Al6 Ni4'
_cell_volume   204.93
_cell_formula_units_Z   2
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  0.1  0.2  0.28  1.0
  La  La1  1  0.1  0.8  0.85  1.0
  Al  Al2  1  0.1  0.56  0.28  1.0
  Al  Al3  1  0.1  0.44  0.85  1.0
  Al  Al4  1  0.09  0.27  0.28  1.0
  Al  Al5  1  0.11  0.73  0.85  1.0
  Al  Al6  1  0.11  0.27  0.28  1.0
  Al  Al7  1  0.09  0.73  0.85  1.0
  Ni  Ni8  1  0.16  0.0  0.0  1.0
  Ni  Ni9  1  0.05  0.0  0.0  1.0
  Ni  Ni10  1  0.05  0.0  0.57  1.0
  Ni  Ni11  1  0.16  0.0  0.57  1.0

data_LaAl3Ni2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.13
_cell_length_b   6.43
_cell_length_c   6.43
_cell_angle_alpha   105.02
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAl3Ni2
_chemical_formula_sum   'La2 Al6 Ni4'
_cell_volume   204.93
_cell_formula_units_Z   2
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  0.15  0.1  0.2  1.0
  La  La1  1  0.72  0.1  0.8  1.0
  Al  Al2  1  0.15  0.09  0.27  1.0
  Al  Al3  1  0.15  0.1  0.56  1.0
  Al  Al4  1  0.15  0.11  0.27  1.0
  Al  Al5  1  0.72  0.09  0.73  1.0
  Al  Al6  1  0.72  0.1  0.44  1.0
  Al  Al7  1  0.72  0.11  0.73  1.0
  Ni  Ni8  1  0.0  0.05  0.0  1.0
  Ni  Ni9  1  0.0  0.16  0.0  1.0
  Ni  Ni10  1  0.43  0.05  0.0  1.0
  Ni  Ni11  1  0.43  0.16  0.0  1.0

La La Al Al Al Al Al Al Ni Ni Ni Ni
La La Al Al Al Al Al Al Ni Ni Ni Ni 0 6 o o o 0 4 o o o 1 7 o o o 1 5 o o o 2 6 o o o 2 4 o o o 3 7 o o o 3 5 o o o 4 6 o o o 5 7 o o o 8 9 o o o 10 11 o o o 