data_MgAl2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   99.84
_cell_angle_beta   99.84
_cell_angle_gamma   35.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAl2Pd
_chemical_formula_sum   'Mg1 Al2 Pd1'
_cell_volume   65.89
_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
  Mg  Mg2  1  0.13  0.0  0.34  1.0
  Al  Al0  1  0.06  0.0  0.01  1.0
  Al  Al1  1  0.69  0.0  0.67  1.0
  Pd  Pd3  1  0.66  0.0  0.14  1.0

data_MgAl2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   99.84
_cell_angle_beta   107.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAl2Pd
_chemical_formula_sum   'Mg1 Al2 Pd1'
_cell_volume   65.89
_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
  Mg  Mg0  1  0.0  0.34  0.13  1.0
  Al  Al1  1  0.0  0.01  0.06  1.0
  Al  Al2  1  0.0  0.67  0.69  1.0
  Pd  Pd3  1  0.0  0.14  0.66  1.0

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