data_BAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   3.1
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   94.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BAs
_chemical_formula_sum   'B2 As2'
_cell_volume   74.88
_cell_formula_units_Z   2
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  0.69  0.32  0.54  1.0
  B  B3  1  0.85  0.77  0.51  1.0
  As  As0  1  0.97  0.32  0.37  1.0
  As  As1  1  0.58  0.77  0.67  1.0

data_BAs
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.1
_cell_length_b   4.0
_cell_length_c   6.06
_cell_angle_alpha   94.31
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BAs
_chemical_formula_sum   'B2 As2'
_cell_volume   74.88
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.23  0.08  0.99  1.0
  As  As1  2  0.23  0.81  0.15  1.0

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