data_Zr2AlPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   146.5
_cell_angle_beta   131.54
_cell_angle_gamma   60.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AlPd
_chemical_formula_sum   'Zr2 Al1 Pd1'
_cell_volume   76.8
_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
  Zr  Zr2  1  0.0  0.0  0.75  1.0
  Zr  Zr3  1  0.65  0.0  0.47  1.0
  Al  Al0  1  0.0  0.0  0.26  1.0
  Pd  Pd1  1  0.0  0.35  0.33  1.0

data_Zr2AlPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.7
_cell_length_c   5.72
_cell_angle_alpha   114.23
_cell_angle_beta   106.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AlPd
_chemical_formula_sum   'Zr2 Al1 Pd1'
_cell_volume   76.8
_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
  Zr  Zr0  1  0.18  0.53  0.18  1.0
  Zr  Zr1  1  0.25  0.25  0.25  1.0
  Al  Al2  1  0.74  0.74  0.74  1.0
  Pd  Pd3  1  0.67  0.02  0.02  1.0

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