data_BAs2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27
_cell_length_b   4.27
_cell_length_c   6.17
_cell_angle_alpha   109.9
_cell_angle_beta   109.9
_cell_angle_gamma   44.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BAs2Au
_chemical_formula_sum   'B1 As2 Au1'
_cell_volume   72.72
_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  B3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.73  0.0  0.18  1.0
  As  As1  1  0.91  0.0  0.56  1.0
  Au  Au2  1  0.82  0.0  0.87  1.0

data_BAs2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.27
_cell_length_c   6.17
_cell_angle_alpha   109.9
_cell_angle_beta   90.0
_cell_angle_gamma   112.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BAs2Au
_chemical_formula_sum   'B1 As2 Au1'
_cell_volume   72.72
_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
  As  As1  1  0.0  0.09  0.44  1.0
  As  As2  1  0.0  0.27  0.82  1.0
  Au  Au3  1  0.0  0.18  0.13  1.0

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