data_Bi2Te3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   31.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi2Te3
_chemical_formula_sum   'Bi2 Te3'
_cell_volume   514.4
_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  0.0  0.0  0.41  1.0
  Bi  Bi1  1  0.0  0.0  0.6  1.0
  Te  Te2  1  0.33  0.67  0.47  1.0
  Te  Te3  1  0.67  0.33  0.53  1.0
  Te  Te4  1  0.33  0.67  0.66  1.0

Bi Bi Te Te Te 0 2 - - o 0 2 o - o 0 2 o o o 1 3 - - o 1 3 - o o 1 3 o o o 1 4 - - o 1 4 o - o 1 4 o o o 2 3 - o o 2 3 o o o 2 3 o + o 
data_Bi2Te3
_symmetry_space_group_name_H-M   P3m1
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   31.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   156
_chemical_formula_structural   Bi2Te3
_chemical_formula_sum   'Bi2 Te3'
_cell_volume   514.4
_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  0.0  0.0  0.41  1.0
  Bi  Bi1  1  0.0  0.0  0.6  1.0
  Te  Te2  1  0.33  0.67  0.47  1.0
  Te  Te3  1  0.33  0.67  0.66  1.0
  Te  Te4  1  0.67  0.33  0.53  1.0
