data_AsP2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   8.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsP2Se
_chemical_formula_sum   'As1 P2 Se1'
_cell_volume   97.2
_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  0.35  1.0
  P  P1  1  0.65  0.65  0.76  1.0
  P  P2  1  0.0  0.0  0.03  1.0
  Se  Se3  1  0.65  0.65  0.2  1.0

data_AsP2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   8.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AsP2Se
_chemical_formula_sum   'As2 P4 Se2'
_cell_volume   194.41
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.35  1.0
  P  P1  2  0.0  0.0  0.03  1.0
  P  P2  2  0.15  0.5  0.76  1.0
  Se  Se3  2  0.15  0.5  0.2  1.0

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