data_PSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.09
_cell_length_b   7.4
_cell_length_c   26.81
_cell_angle_alpha   90.0
_cell_angle_beta   98.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PSe
_chemical_formula_sum   'P8 Se8'
_cell_volume   1782.82
_cell_formula_units_Z   8
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
  P  P0  1  0.54  0.31  0.21  1.0
  P  P1  1  0.63  0.13  0.28  1.0
  P  P2  1  0.62  0.69  0.3  1.0
  P  P3  1  0.43  0.52  0.32  1.0
  P  P4  1  0.18  0.02  0.33  1.0
  P  P5  1  1.0  0.19  0.35  1.0
  P  P6  1  0.98  0.63  0.37  1.0
  P  P7  1  0.08  0.81  0.44  1.0
  Se  Se8  1  0.71  0.53  0.24  1.0
  Se  Se9  1  0.46  0.9  0.26  1.0
  Se  Se10  1  0.33  0.42  0.24  1.0
  Se  Se11  1  0.57  0.27  0.35  1.0
  Se  Se12  1  0.04  0.77  0.3  1.0
  Se  Se13  1  0.29  0.92  0.41  1.0
  Se  Se14  1  0.16  0.4  0.39  1.0
  Se  Se15  1  0.9  0.03  0.41  1.0

P P P P P P P P Se Se Se Se Se Se Se Se 0 10 o o o 0 1 o o o 0 8 o o o 1 9 o - o 1 11 o o o 2 3 o o o 2 9 o o o 2 8 o o o 3 10 o o o 3 11 o o o 4 12 o - o 4 5 - o o 4 13 o - o 5 15 o o o 5 14 + o o 6 14 + o o 6 12 + o o 6 7 + o o 7 15 - + o 7 13 o o o 
data_PSe
_symmetry_space_group_name_H-M   P2_1
_cell_length_a   9.09
_cell_length_b   7.4
_cell_length_c   26.81
_cell_angle_alpha   90.0
_cell_angle_beta   98.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   4
_chemical_formula_structural   PSe
_chemical_formula_sum   'P8 Se8'
_cell_volume   1782.82
_cell_formula_units_Z   8
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, 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
  P  P0  2  0.13  0.52  0.99  1.0
  P  P1  2  0.23  0.31  0.89  1.0
  P  P2  2  0.31  0.69  0.97  1.0
  P  P3  2  0.33  0.13  0.95  1.0
  Se  Se4  2  0.02  0.42  0.91  1.0
  Se  Se5  2  0.15  0.9  0.93  1.0
  Se  Se6  2  0.27  0.27  0.02  1.0
  Se  Se7  2  0.4  0.53  0.91  1.0
