data_SiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   10.46
_cell_length_c   24.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiP
_chemical_formula_sum   'Si6 P6'
_cell_volume   903.86
_cell_formula_units_Z   6
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
  Si  Si6  1  0.06  0.12  0.11  1.0
  Si  Si7  1  0.17  0.34  0.08  1.0
  Si  Si8  1  0.79  0.59  0.14  1.0
  Si  Si9  1  0.8  0.6  0.04  1.0
  Si  Si10  1  0.44  0.87  0.05  1.0
  Si  Si11  1  0.43  0.87  0.15  1.0
  P  P0  1  0.23  0.46  0.16  1.0
  P  P1  1  0.69  0.38  0.03  1.0
  P  P2  1  0.0  0.0  0.03  1.0
  P  P3  1  0.54  0.08  0.16  1.0
  P  P4  1  0.89  0.77  0.19  1.0
  P  P5  1  0.35  0.69  1.0  1.0

Si Si Si Si Si Si P P P P P P 0 9 - o o 0 9 o o o 0 8 o o o 0 1 o o o 1 7 - o o 1 7 o o o 1 6 o o o 2 6 o o o 2 6 + o o 2 3 o o o 2 10 o o o 3 11 o o - 3 11 + o - 3 7 o o o 4 8 o + o 4 8 + + o 4 11 o o - 4 5 o o o 5 10 - o o 5 10 o o o 5 9 o + o 
data_SiP
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   20.62
_cell_length_b   3.54
_cell_length_c   24.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   SiP
_chemical_formula_sum   'Si12 P12'
_cell_volume   1807.72
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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
  Si  Si0  4  0.06  0.0  0.99  1.0
  Si  Si1  4  0.18  0.5  0.04  1.0
  Si  Si2  4  0.18  0.5  0.95  1.0
  P  P3  4  0.07  0.5  0.93  1.0
  P  P4  4  0.11  0.0  0.07  1.0
  P  P5  4  0.23  0.0  0.9  1.0
