data_AlPdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   3.42
_cell_angle_alpha   106.73
_cell_angle_beta   106.73
_cell_angle_gamma   124.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlPdSe2
_chemical_formula_sum   'Al1 Pd1 Se2'
_cell_volume   74.96
_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
  Pd  Pd1  1  0.71  0.0  0.0  1.0
  Se  Se2  1  0.35  0.58  0.0  1.0
  Se  Se3  1  0.35  0.42  0.0  1.0

data_AlPdSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   4.24
_cell_length_c   5.83
_cell_angle_alpha   111.08
_cell_angle_beta   106.73
_cell_angle_gamma   90.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlPdSe2
_chemical_formula_sum   'Al1 Pd1 Se2'
_cell_volume   74.96
_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
  Pd  Pd1  1  0.0  0.0  0.71  1.0
  Se  Se2  1  0.42  0.42  0.77  1.0
  Se  Se3  1  0.58  0.58  0.94  1.0

Al Pd Se Se