data_BiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.56
_cell_length_b   4.23
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiAs
_chemical_formula_sum   'Bi4 As4'
_cell_volume   230.18
_cell_formula_units_Z   4
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
  Bi  Bi4  1  0.07  0.17  0.84  1.0
  Bi  Bi5  1  0.21  0.06  0.02  1.0
  Bi  Bi6  1  0.35  0.17  0.34  1.0
  Bi  Bi7  1  0.48  0.06  0.52  1.0
  As  As0  1  0.33  0.17  0.39  1.0
  As  As1  1  0.95  0.06  0.21  1.0
  As  As2  1  0.61  0.17  0.15  1.0
  As  As3  1  0.23  0.06  0.97  1.0

data_BiAs
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.23
_cell_length_b   6.36
_cell_length_c   8.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BiAs
_chemical_formula_sum   'Bi4 As4'
_cell_volume   230.18
_cell_formula_units_Z   4
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
  Bi  Bi0  2  0.06  0.16  0.07  1.0
  Bi  Bi1  2  0.06  0.66  0.79  1.0
  As  As2  2  0.06  0.97  0.33  1.0
  As  As3  2  0.06  0.21  0.05  1.0

Bi Bi Bi Bi As As As As