data_[B1P2Au1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  P  2.1900  1.0000  0.5500
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.9863]
_cell_length_b [4.4186]
_cell_length_c [4.5078]
_cell_angle_alpha [98.2271]
_cell_angle_beta [97.6036]
_cell_angle_gamma [115.3140]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BP2Au]
_chemical_formula_sum '[B1 P2 Au1]'
_cell_volume [69.3552]
_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  0.5894  0.9153  0.9169  1
  P  P1  1  0.0254  0.2328  0.8140  1
  P  P2  1  0.4880  0.6281  0.2006  1
  Au  Au3  1  0.0924  0.7370  0.5534  1
]