data_AlAs2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   3.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAs2Pd
_chemical_formula_sum   'Al1 As2 Pd1'
_cell_volume   68.74
_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
  As  As1  1  0.48  0.83  0.59  1.0
  As  As2  1  0.48  0.17  0.59  1.0
  Pd  Pd3  1  0.95  0.0  0.0  1.0

data_AlAs2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   102.23
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAs2Pd
_chemical_formula_sum   'Al1 As2 Pd1'
_cell_volume   68.74
_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
  As  As1  1  0.59  0.48  0.17  1.0
  As  As2  1  0.59  0.48  0.83  1.0
  Pd  Pd3  1  -0.0  0.95  0.0  1.0

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