data_SiBP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41
_cell_length_b   3.41
_cell_length_c   4.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiBP
_chemical_formula_sum   'Si1 B1 P1'
_cell_volume   40.99
_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
  Si  Si2  1  0.7  0.98  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  P  P1  1  1.0  0.97  0.04  1.0

data_SiBP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.41
_cell_length_b   5.9
_cell_length_c   4.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SiBP
_chemical_formula_sum   'Si2 B2 P2'
_cell_volume   81.99
_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
  Si  Si0  2  0.2  0.5  0.0  1.0
  B  B1  2  0.49  0.5  0.0  1.0
  P  P2  2  0.01  0.0  0.04  1.0

Si B P
Si B P 0 2 o o o 0 1 + + o 1 2 - - o 