data_Mn4BiTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4BiTe
_chemical_formula_sum   'Mn4 Bi1 Te1'
_cell_volume   99.58
_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  Mn1  1  0.76  0.76  0.6  1.0
  Mn  Mn2  1  0.76  0.6  0.76  1.0
  Mn  Mn3  1  0.6  0.76  0.76  1.0
  Mn  Mn4  1  0.6  0.6  0.6  1.0
  Bi  Bi0  1  0.84  0.84  0.84  1.0
  Te  Te5  1  0.0  0.0  0.0  1.0

data_Mn4BiTe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn4BiTe
_chemical_formula_sum   'Mn12 Bi3 Te3'
_cell_volume   298.73
_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  9  0.11  0.05  0.29  1.0
  Mn  Mn1  3  0.0  0.0  0.4  1.0
  Bi  Bi2  3  0.0  0.0  0.16  1.0
  Te  Te3  3  0.0  0.0  0.0  1.0

Mn Mn Mn Mn Bi Te
Mn Mn Mn Mn Bi Te 0 1 o o o 0 2 o o o 0 3 o o o 0 4 o o o 0 5 + + o 1 2 o o o 1 3 o o o 1 4 o o o 1 5 + o + 2 3 o o o 2 4 o o o 2 5 o + + 4 5 + + + 
Mn4BiTe crystallizes in the trigonal R3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one Mn(2), two equivalent Mn(1), one Bi(1), and one Te(1) atom. The Mn(1)-Mn(2) bond length is 1.44 Å. Both Mn(1)-Mn(1) bond lengths are 0.83 Å. The Mn(1)-Bi(1) bond length is 1.77 Å. The Mn(1)-Te(1) bond length is 2.57 Å. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to three equivalent Mn(1) and three equivalent Bi(1) atoms. All Mn(2)-Bi(1) bond lengths are 3.23 Å. Bi(1) is bonded in a 7-coordinate geometry to three equivalent Mn(1), three equivalent Mn(2), and one Te(1) atom. The Bi(1)-Te(1) bond length is 2.05 Å. Te(1) is bonded in a distorted tetrahedral geometry to three equivalent Mn(1) and one Bi(1) atom.