data_BI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03
_cell_length_b   7.03
_cell_length_c   21.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BI3
_chemical_formula_sum   'B1 I3'
_cell_volume   935.5
_cell_formula_units_Z   1
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  B0  1  0.67  0.33  0.1  1.0
  I  I1  1  0.67  0.64  0.1  1.0
  I  I2  1  0.36  0.03  0.1  1.0
  I  I3  1  0.97  0.33  0.1  1.0

B I I I 0 2 o o o 0 1 o o o 0 3 o o o 
data_BI3
_symmetry_space_group_name_H-M   P-62m
_cell_length_a   7.03
_cell_length_b   7.03
_cell_length_c   21.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   189
_chemical_formula_structural   BI3
_chemical_formula_sum   'B1 I3'
_cell_volume   935.5
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x+y, -x, -z'
  3  '-y, x-y, z'
  4  'x, y, -z'
  5  '-x+y, -x, z'
  6  '-y, x-y, -z'
  7  'y, x, z'
  8  '-x, -x+y, -z'
  9  'x-y, -y, z'
  10  'y, x, -z'
  11  '-x, -x+y, z'
  12  'x-y, -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  1  0.0  0.0  0.0  1.0
  I  I1  3  0.0  0.3  0.0  1.0
