data_Al2MoPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   7.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2MoPd
_chemical_formula_sum   'Al2 Mo1 Pd1'
_cell_volume   60.12
_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  0.8  0.0  0.82  1.0
  Al  Al1  1  0.8  0.0  0.05  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.94  1.0

data_Al2MoPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   7.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2MoPd
_chemical_formula_sum   'Al2 Mo1 Pd1'
_cell_volume   60.12
_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  0.8  0.0  0.05  1.0
  Al  Al1  1  0.8  0.0  0.82  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.94  1.0

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