data_B(PAu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   139.15
_cell_angle_beta   139.15
_cell_angle_gamma   59.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B(PAu)2
_chemical_formula_sum   'B1 P2 Au2'
_cell_volume   95.87
_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  B2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.0  0.13  0.65  1.0
  P  P4  1  0.13  0.0  0.65  1.0
  Au  Au0  1  0.0  0.0  0.64  1.0
  Au  Au1  1  0.0  0.0  0.96  1.0

data_B(PAu)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   119.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   B(PAu)2
_chemical_formula_sum   'B2 P4 Au4'
_cell_volume   191.74
_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
  B  B0  2  0.0  0.0  0.0  1.0
  P  P1  4  0.09  0.44  0.52  1.0
  Au  Au2  2  0.14  0.5  0.64  1.0
  Au  Au3  2  0.46  0.5  0.96  1.0

B P P Au Au
B P P Au Au 0 4 o o - 1 3 o o o 1 2 o o o 2 3 o o o 