data_MnBi2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnBi2Te
_chemical_formula_sum   'Mn1 Bi2 Te1'
_cell_volume   110.49
_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
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.81  0.81  0.81  1.0
  Bi  Bi1  1  0.71  0.71  0.71  1.0
  Te  Te3  1  0.9  0.9  0.9  1.0

data_MnBi2Te
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   13.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnBi2Te
_chemical_formula_sum   'Mn3 Bi6 Te3'
_cell_volume   331.47
_cell_formula_units_Z   3
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'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Mn  Mn0  3  0.0  0.0  0.0  1.0
  Bi  Bi1  3  0.0  0.0  0.19  1.0
  Bi  Bi2  3  0.0  0.0  0.29  1.0
  Te  Te3  3  0.0  0.0  0.1  1.0

Mn Bi Bi Te
Mn Bi Bi Te 0 3 - - - 1 2 o o o 1 3 o o o 
MnBi2Te crystallizes in the trigonal R3m space group. Mn(1) is bonded in a single-bond geometry to three equivalent Bi(2) and one Te(1) atom. All Mn(1)-Bi(2) bond lengths are 3.17 Å. The Mn(1)-Te(1) bond length is 1.26 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a linear geometry to one Bi(2) and one Te(1) atom. The Bi(1)-Bi(2) bond length is 1.26 Å. The Bi(1)-Te(1) bond length is 1.26 Å. In the second Bi site, Bi(2) is bonded to three equivalent Mn(1) and one Bi(1) atom to form distorted corner-sharing BiMn3Bi tetrahedra. Te(1) is bonded in a linear geometry to one Mn(1) and one Bi(1) atom.