data_BiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   6.08
_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   225.16
_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  0.23  0.18  0.86  1.0
  Bi  Bi5  1  0.9  0.9  0.9  1.0
  Bi  Bi6  1  0.86  0.23  0.18  1.0
  Bi  Bi7  1  0.18  0.86  0.23  1.0
  As  As0  1  0.05  0.01  0.03  1.0
  As  As1  1  0.07  0.07  0.07  1.0
  As  As2  1  0.03  0.05  0.01  1.0
  As  As3  1  0.01  0.03  0.05  1.0

data_BiAs
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.6
_cell_length_b   8.6
_cell_length_c   10.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   BiAs
_chemical_formula_sum   'Bi12 As12'
_cell_volume   675.48
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.09  0.86  0.09  1.0
  Bi  Bi1  3  0.0  0.0  0.9  1.0
  As  As2  9  0.0  0.02  0.03  1.0
  As  As3  3  0.0  0.0  0.07  1.0

Bi Bi Bi Bi As As As As
Bi Bi Bi Bi As As As As 0 7 o o + 0 6 o o + 0 5 o o + 0 4 o o + 1 7 + + + 1 6 + + + 1 4 + + + 2 7 + o o 2 6 + o o 2 5 + o o 2 4 + o o 3 7 o + o 3 6 o + o 3 5 o + o 3 4 o + o 4 6 o o o 4 7 o o o 4 5 o o o 5 7 o o o 5 6 o o o 6 7 o o o 