data_P2Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   6.86
_cell_length_c   25.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   P2Se5
_chemical_formula_sum   'P2 Se5'
_cell_volume   917.85
_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
  P  P0  1  0.19  0.28  0.04  1.0
  P  P1  1  0.81  0.28  0.15  1.0
  Se  Se2  1  0.81  0.28  0.05  1.0
  Se  Se3  1  0.45  0.58  0.09  1.0
  Se  Se4  1  0.15  0.98  0.09  1.0
  Se  Se5  1  0.89  0.99  0.16  1.0
  Se  Se6  1  0.18  0.57  0.16  1.0

P P Se Se Se Se Se 0 2 - o o 0 4 o - o 0 3 o o o 1 2 o o o 1 5 o - o 1 6 + o o 3 6 o o o 4 5 - o o 
data_P2Se5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.86
_cell_length_b   12.42
_cell_length_c   25.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   P2Se5
_chemical_formula_sum   'P4 Se10'
_cell_volume   1835.69
_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
  P  P0  2  0.19  0.0  0.04  1.0
  P  P1  2  0.31  0.5  0.15  1.0
  Se  Se2  4  0.03  0.15  0.16  1.0
  Se  Se3  4  0.3  0.15  0.09  1.0
  Se  Se4  2  0.31  0.5  0.05  1.0
