data_BAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74
_cell_length_b   6.74
_cell_length_c   3.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BAs3
_chemical_formula_sum   'B2 As6'
_cell_volume   141.74
_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  B6  1  0.62  0.35  0.86  1.0
  B  B7  1  0.62  0.65  0.58  1.0
  As  As0  1  0.62  0.3  0.58  1.0
  As  As1  1  0.62  0.7  0.86  1.0
  As  As2  1  0.39  0.16  0.58  1.0
  As  As3  1  0.84  0.84  0.86  1.0
  As  As4  1  0.84  0.16  0.58  1.0
  As  As5  1  0.39  0.84  0.86  1.0

data_BAs3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.44
_cell_length_b   6.74
_cell_length_c   6.74
_cell_angle_alpha   115.08
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BAs3
_chemical_formula_sum   'B2 As6'
_cell_volume   141.74
_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  0.36  0.5  0.65  1.0
  As  As1  2  0.36  0.28  0.16  1.0
  As  As2  2  0.36  0.5  0.3  1.0
  As  As3  2  0.36  0.72  0.16  1.0

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