data_Ca2AlPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   3.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AlPd
_chemical_formula_sum   'Ca2 Al1 Pd1'
_cell_volume   96.07
_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
  Ca  Ca1  1  0.78  0.81  0.86  1.0
  Ca  Ca2  1  0.78  0.19  0.86  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.56  0.0  0.0  1.0

data_Ca2AlPd
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.72
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca2AlPd
_chemical_formula_sum   'Ca2 Al1 Pd1'
_cell_volume   96.08
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ca  Ca0  2  0.86  0.19  0.78  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.0  0.56  1.0

Ca Ca Al Pd
Ca Ca Al Pd 0 3 o + + 0 2 + + + 1 3 o o + 1 2 + o + 