data_B6P4Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42
_cell_length_b   7.42
_cell_length_c   7.42
_cell_angle_alpha   155.75
_cell_angle_beta   112.77
_cell_angle_gamma   72.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B6P4Se
_chemical_formula_sum   'B6 P4 Se1'
_cell_volume   153.27
_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
  B  B0  1  0.0  0.82  0.58  1.0
  B  B1  1  0.56  0.29  0.6  1.0
  B  B2  1  0.0  0.32  0.97  1.0
  B  B3  1  0.56  0.79  0.99  1.0
  B  B4  1  0.0  0.78  0.37  1.0
  B  B5  1  0.0  0.44  0.37  1.0
  P  P6  1  0.0  0.0  0.33  1.0
  P  P7  1  0.56  0.0  0.62  1.0
  P  P8  1  0.56  0.36  0.92  1.0
  P  P9  1  0.56  0.64  0.92  1.0
  Se  Se10  1  0.0  0.0  0.98  1.0

data_B6P4Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   7.42
_cell_length_c   7.42
_cell_angle_alpha   67.23
_cell_angle_beta   77.87
_cell_angle_gamma   77.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B6P4Se
_chemical_formula_sum   'B6 P4 Se1'
_cell_volume   153.27
_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
  B  B0  1  0.29  0.44  0.3  1.0
  B  B1  1  0.32  0.0  0.65  1.0
  B  B2  1  0.44  0.0  0.93  1.0
  B  B3  1  0.78  0.0  0.59  1.0
  B  B4  1  0.79  0.44  0.2  1.0
  B  B5  1  0.82  -0.0  0.76  1.0
  P  P6  1  0.0  0.0  0.33  1.0
  P  P7  1  0.0  0.44  0.62  1.0
  P  P8  1  0.36  0.44  0.56  1.0
  P  P9  1  0.64  0.44  0.28  1.0
  Se  Se10  1  0.0  -0.0  0.98  1.0

B B B B B B P P P P Se
B B B B B B P P P P Se 0 2 o + o 0 4 o o o 0 5 o o o 1 9 o o o 2 4 o o + 3 9 o o o 4 6 o + o 5 10 o o - 7 8 o o o 