data_Al2PSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   3.43
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   91.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2PSe
_chemical_formula_sum   'Al2 P1 Se1'
_cell_volume   76.27
_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  0.09  0.72  0.01  1.0
  Al  Al1  1  0.23  0.72  0.3  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.66  0.0  0.15  1.0

data_Al2PSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   3.52
_cell_length_c   6.31
_cell_angle_alpha   91.82
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2PSe
_chemical_formula_sum   'Al2 P1 Se1'
_cell_volume   76.27
_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  0.28  0.77  0.7  1.0
  Al  Al1  1  0.28  0.91  0.99  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.34  0.85  1.0

Al Al P Se
Al Al P Se 0 2 o + o 0 1 o o o 1 2 o + o 1 3 o + o 2 3 - o o 