data_BP2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   147.69
_cell_angle_beta   123.83
_cell_angle_gamma   66.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BP2Cl
_chemical_formula_sum   'B1 P2 Cl1'
_cell_volume   68.93
_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  0.0  0.0  1.0
  P  P2  1  0.0  0.54  0.27  1.0
  P  P3  1  0.5  0.0  0.25  1.0
  Cl  Cl1  1  0.0  0.0  0.52  1.0

data_BP2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   5.08
_cell_length_c   5.4
_cell_angle_alpha   118.09
_cell_angle_beta   106.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BP2Cl
_chemical_formula_sum   'B1 P2 Cl1'
_cell_volume   68.93
_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  0.0  0.0  1.0
  P  P1  1  0.25  0.75  0.25  1.0
  P  P2  1  0.73  0.27  0.27  1.0
  Cl  Cl3  1  0.48  0.48  0.48  1.0

B P P Cl
B P P Cl 0 1 o o o 0 1 o - - 0 2 o o o 1 3 o + o 2 3 + o o 