data_As2PSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   9.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2PSe
_chemical_formula_sum   'As2 P1 Se1'
_cell_volume   74.87
_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
  As  As0  1  0.0  0.0  0.56  1.0
  As  As1  1  0.67  0.0  0.11  1.0
  P  P2  1  0.0  0.0  0.09  1.0
  Se  Se3  1  0.67  0.0  0.51  1.0

data_As2PSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   9.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2PSe
_chemical_formula_sum   'As2 P1 Se1'
_cell_volume   74.87
_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
  As  As0  1  0.0  0.0  0.56  1.0
  As  As1  1  0.67  0.0  0.11  1.0
  P  P2  1  0.0  0.0  0.09  1.0
  Se  Se3  1  0.67  0.0  0.51  1.0

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