data_BiI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.67
_cell_length_b   4.43
_cell_length_c   30.62
_cell_angle_alpha   90.0
_cell_angle_beta   97.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiI
_chemical_formula_sum   'Bi8 I8'
_cell_volume   1975.27
_cell_formula_units_Z   8
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  Bi0  1  0.49  0.5  0.08  1.0
  Bi  Bi1  1  0.99  0.0  0.08  1.0
  Bi  Bi2  1  0.7  0.0  0.17  1.0
  Bi  Bi3  1  0.56  0.5  0.18  1.0
  Bi  Bi4  1  0.2  0.5  0.17  1.0
  Bi  Bi5  1  0.06  0.0  0.18  1.0
  Bi  Bi6  1  0.76  0.0  0.27  1.0
  Bi  Bi7  1  0.26  0.5  0.27  1.0
  I  I8  1  0.62  0.0  0.05  1.0
  I  I9  1  0.12  0.5  0.05  1.0
  I  I10  1  0.85  0.5  0.1  1.0
  I  I11  1  0.35  0.0  0.1  1.0
  I  I12  1  0.9  0.5  0.25  1.0
  I  I13  1  0.4  0.0  0.25  1.0
  I  I14  1  0.63  0.5  0.3  1.0
  I  I15  1  0.13  0.0  0.3  1.0

Bi Bi Bi Bi I I I I 0 5 o o o 0 5 - o o 0 4 o - o 0 4 - - o 0 2 - - o 1 2 o o o 1 2 - o o 1 3 o o o 3 7 o o o 3 7 - o o 3 6 o o o 3 6 - o o 
data_BiI
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   14.67
_cell_length_b   4.43
_cell_length_c   30.62
_cell_angle_alpha   90.0
_cell_angle_beta   97.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   BiI
_chemical_formula_sum   'Bi8 I8'
_cell_volume   1975.27
_cell_formula_units_Z   8
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  4  0.11  0.5  0.9  1.0
  Bi  Bi1  4  0.18  0.5  0.0  1.0
  I  I2  4  0.02  0.0  0.07  1.0
  I  I3  4  0.24  0.0  0.87  1.0

Bi Bi Bi Bi Bi Bi Bi Bi I I I I I I I I