data_BiSeI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32
_cell_length_b   10.73
_cell_length_c   25.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiSeI
_chemical_formula_sum   'Bi2 Se2 I2'
_cell_volume   1160.32
_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
  Bi  Bi0  1  0.75  0.36  0.21  1.0
  Bi  Bi1  1  0.25  0.64  0.15  1.0
  Se  Se2  1  0.75  0.47  0.11  1.0
  Se  Se3  1  0.25  0.53  0.25  1.0
  I  I4  1  0.25  0.16  0.18  1.0
  I  I5  1  0.75  0.84  0.18  1.0

Bi Bi Se Se I I 0 4 o o o 0 4 + o o 0 3 o o o 0 3 + o o 0 2 o o o 1 2 - o o 1 2 o o o 1 5 - o o 1 5 o o o 1 3 o o o 
data_BiSeI
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   10.73
_cell_length_b   4.32
_cell_length_c   25.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   BiSeI
_chemical_formula_sum   'Bi2 Se2 I2'
_cell_volume   1160.32
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y+1/2, -z'
  4  'x, -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  2  0.36  0.25  0.03  1.0
  Se  Se1  2  0.47  0.25  0.93  1.0
  I  I2  2  0.16  0.75  1.0  1.0
