data_BP2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.9
_cell_length_b   3.05
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   104.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BP2Au
_chemical_formula_sum   'B1 P2 Au1'
_cell_volume   57.72
_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  B1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.88  0.52  0.08  1.0
  P  P3  1  0.77  0.52  0.77  1.0
  Au  Au0  1  0.33  0.0  0.43  1.0

data_BP2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   3.9
_cell_length_c   5.01
_cell_angle_alpha   104.42
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BP2Au
_chemical_formula_sum   'B1 P2 Au1'
_cell_volume   57.72
_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  0.48  0.12  0.92  1.0
  P  P2  1  0.48  0.23  0.23  1.0
  Au  Au3  1  0.0  0.67  0.57  1.0

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