data_BiTeI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   27.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiTeI
_chemical_formula_sum   'Bi1 Te1 I1'
_cell_volume   455.76
_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
  Bi  Bi0  1  0.31  0.96  0.16  1.0
  Te  Te1  1  0.98  0.3  0.1  1.0
  I  I2  1  0.65  0.63  0.24  1.0

Bi Te I 0 2 - o o 0 2 o + o 0 2 o o o 0 1 - + o 0 1 - o o 0 1 o + o 
data_BiTeI
_symmetry_space_group_name_H-M   P3m1
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   27.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   156
_chemical_formula_structural   BiTeI
_chemical_formula_sum   'Bi1 Te1 I1'
_cell_volume   455.76
_cell_formula_units_Z   1
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  '-y, -x, z'
  5  '-x+y, y, z'
  6  '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  1  0.33  0.67  0.16  1.0
  Te  Te1  1  0.0  0.0  0.1  1.0
  I  I2  1  0.67  0.33  0.24  1.0
