data_B2AsAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   2.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2AsAu
_chemical_formula_sum   'B2 As1 Au1'
_cell_volume   52.32
_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  0.39  0.37  0.44  1.0
  B  B3  1  0.39  0.63  0.44  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.78  0.0  0.0  1.0

data_B2AsAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.29
_cell_length_c   4.29
_cell_angle_alpha   99.03
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2AsAu
_chemical_formula_sum   'B2 As1 Au1'
_cell_volume   52.32
_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  0.44  0.39  0.37  1.0
  B  B1  1  0.44  0.39  0.63  1.0
  As  As2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.78  0.0  1.0

B B As Au
B B As Au 0 1 o o o 2 3 - o o 