data_AlNi2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   2.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNi2Pd
_chemical_formula_sum   'Al1 Ni2 Pd1'
_cell_volume   50.78
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.3  0.76  0.39  1.0
  Ni  Ni2  1  0.3  0.24  0.39  1.0
  Pd  Pd3  1  0.6  0.0  0.0  1.0

data_AlNi2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.38
_cell_length_c   4.38
_cell_angle_alpha   107.09
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlNi2Pd
_chemical_formula_sum   'Al1 Ni2 Pd1'
_cell_volume   50.78
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.39  0.3  0.24  1.0
  Ni  Ni2  1  0.39  0.3  0.76  1.0
  Pd  Pd3  1  0.0  0.6  0.0  1.0

Al Ni Ni Pd
Al Ni Ni Pd 0 3 - o o 0 2 o o o 0 2 o o - 0 1 o - o 1 2 o + o 1 2 o o o 1 3 o + o 1 3 o + + 2 3 o o o 