data_Bi2TeI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   37.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2TeI
_chemical_formula_sum   'Bi4 Te2 I2'
_cell_volume   631.68
_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  0.0  0.0  0.86  1.0
  Bi  Bi1  1  0.67  0.33  0.0  1.0
  Bi  Bi2  1  0.0  0.0  0.05  1.0
  Bi  Bi3  1  0.67  0.33  0.18  1.0
  Te  Te4  1  0.67  0.33  0.82  1.0
  Te  Te5  1  0.0  0.0  0.23  1.0
  I  I6  1  0.33  0.67  0.92  1.0
  I  I7  1  0.33  0.67  0.13  1.0

Bi Bi Bi Bi Te Te I I 0 4 - - o 0 4 - o o 0 4 o o o 0 6 - - o 0 6 o - o 0 6 o o o 1 2 o o o 1 2 + o o 1 2 + + o 1 6 + o - 1 6 o o - 1 6 o - - 2 7 o o o 2 7 o - o 2 7 - - o 3 7 o - o 3 7 o o o 3 7 + o o 3 5 o o o 3 5 + o o 3 5 + + o 
data_Bi2TeI
_symmetry_space_group_name_H-M   P-3m1
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   37.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   164
_chemical_formula_structural   Bi2TeI
_chemical_formula_sum   'Bi4 Te2 I2'
_cell_volume   631.68
_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  '-y, x-y, z'
  4  'y, -x+y, -z'
  5  '-x+y, -x, z'
  6  'x-y, x, -z'
  7  'y, x, -z'
  8  '-y, -x, z'
  9  'x-y, -y, -z'
  10  '-x+y, y, z'
  11  '-x, -x+y, -z'
  12  'x, 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  0.33  0.67  0.98  1.0
  Bi  Bi1  2  0.33  0.67  0.16  1.0
  Te  Te2  2  0.33  0.67  0.8  1.0
  I  I3  2  0.0  0.0  0.1  1.0
