data_B3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   2.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B3As
_chemical_formula_sum   'B6 As2'
_cell_volume   77.55
_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  0.77  0.23  0.18  1.0
  B  B3  1  0.23  0.23  0.18  1.0
  B  B4  1  0.0  0.15  0.18  1.0
  B  B5  1  1.0  0.58  0.73  1.0
  B  B6  1  0.55  0.58  0.73  1.0
  B  B7  1  0.77  0.65  0.73  1.0
  As  As0  1  0.77  0.6  0.18  1.0
  As  As1  1  0.0  0.2  0.73  1.0

data_B3As
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.91
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   B3As
_chemical_formula_sum   'B6 As2'
_cell_volume   77.55
_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  0.27  0.16  0.17  1.0
  B  B1  2  0.27  0.39  0.25  1.0
  B  B2  2  0.27  0.61  0.17  1.0
  As  As3  2  0.27  0.61  0.8  1.0

B B B B B B As As
B B B B B B As As 0 2 + o o 1 2 o o o 2 7 o o o 2 7 o o - 3 5 o o o 4 5 o o o 5 6 o o + 5 6 o o o 