data_Sb4P2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.59
_cell_length_b   3.75
_cell_length_c   15.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb4P2Se
_chemical_formula_sum   'Sb16 P8 Se4'
_cell_volume   781.54
_cell_formula_units_Z   4
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
  Sb  Sb8  1  0.84  0.94  0.1  1.0
  Sb  Sb9  1  0.54  0.82  0.44  1.0
  Sb  Sb10  1  0.75  0.82  0.23  1.0
  Sb  Sb11  1  0.05  0.94  0.89  1.0
  Sb  Sb12  1  0.35  0.94  0.49  1.0
  Sb  Sb13  1  0.03  0.82  0.15  1.0
  Sb  Sb14  1  0.23  0.82  0.83  1.0
  Sb  Sb15  1  0.56  0.94  0.17  1.0
  Sb  Sb16  1  0.21  0.94  0.13  1.0
  Sb  Sb17  1  0.17  0.82  0.79  1.0
  Sb  Sb18  1  0.38  0.82  0.2  1.0
  Sb  Sb19  1  0.42  0.94  0.53  1.0
  Sb  Sb20  1  0.11  0.94  0.85  1.0
  Sb  Sb21  1  0.27  0.82  0.19  1.0
  Sb  Sb22  1  0.48  0.82  0.47  1.0
  Sb  Sb23  1  0.32  0.94  0.13  1.0
  P  P0  1  0.86  0.94  0.48  1.0
  P  P1  1  0.52  0.82  0.14  1.0
  P  P2  1  0.73  0.82  0.84  1.0
  P  P3  1  0.07  0.94  0.18  1.0
  P  P4  1  0.78  0.94  0.78  1.0
  P  P5  1  0.6  0.82  0.12  1.0
  P  P6  1  0.81  0.82  0.55  1.0
  P  P7  1  0.99  0.94  0.21  1.0
  Se  Se24  1  0.2  0.94  0.79  1.0
  Se  Se25  1  0.18  0.82  0.12  1.0
  Se  Se26  1  0.39  0.82  0.54  1.0
  Se  Se27  1  0.41  0.94  0.2  1.0

data_Sb4P2Se
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.75
_cell_length_b   13.59
_cell_length_c   15.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Sb4P2Se
_chemical_formula_sum   'Sb16 P8 Se4'
_cell_volume   781.54
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Sb  Sb0  2  0.06  0.25  0.23  1.0
  Sb  Sb1  2  0.06  0.52  0.47  1.0
  Sb  Sb2  2  0.06  0.62  0.87  1.0
  Sb  Sb3  2  0.06  0.77  0.51  1.0
  Sb  Sb4  2  0.06  0.05  0.44  1.0
  Sb  Sb5  2  0.06  0.32  0.19  1.0
  Sb  Sb6  2  0.06  0.42  0.47  1.0
  Sb  Sb7  2  0.06  0.56  0.83  1.0
  P  P8  2  0.06  0.19  0.55  1.0
  P  P9  2  0.06  0.27  0.52  1.0
  P  P10  2  0.06  0.07  0.82  1.0
  P  P11  2  0.06  0.99  0.12  1.0
  Se  Se12  2  0.06  0.61  0.54  1.0
  Se  Se13  2  0.06  0.41  0.12  1.0

Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb P P P P P P P P Se Se Se Se