data_Mn4NiTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4NiTe
_chemical_formula_sum   'Mn4 Ni1 Te1'
_cell_volume   80.43
_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  Mn0  1  0.57  0.57  0.29  1.0
  Mn  Mn1  1  0.57  0.29  0.57  1.0
  Mn  Mn2  1  0.29  0.57  0.57  1.0
  Mn  Mn3  1  0.29  0.29  0.29  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  Te  Te5  1  0.71  0.71  0.71  1.0

data_Mn4NiTe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   11.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn4NiTe
_chemical_formula_sum   'Mn12 Ni3 Te3'
_cell_volume   241.3
_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  0.19  0.09  0.53  1.0
  Mn  Mn1  3  0.0  0.0  0.71  1.0
  Ni  Ni2  3  0.0  0.0  0.0  1.0
  Te  Te3  3  0.0  0.0  0.29  1.0

Mn Mn Mn Mn Ni Te
Mn Mn Mn Mn Ni Te 0 1 o o o 0 2 o o o 0 3 + o o 0 3 o + o 0 3 o o o 0 4 + + o 0 4 + o o 0 4 o + o 0 5 o o - 1 2 o o o 1 3 + o o 1 3 o o + 1 3 o o o 1 4 + o + 1 4 + o o 1 4 o o + 1 5 o - o 2 3 o + o 2 3 o o + 2 3 o o o 2 4 o + + 2 4 o + o 2 4 o o + 2 5 - o o 3 4 o o + 3 4 o + o 3 4 + o o 3 4 o o o 3 5 - o o 3 5 o - o 3 5 o o - 4 5 - - - 4 5 - - o 4 5 - o - 4 5 o - - 
Mn4NiTe crystallizes in the trigonal R3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to two equivalent Mn(1), three equivalent Mn(2), three equivalent Ni(1), and one Te(1) atom. Both Mn(1)-Mn(1) bond lengths are 1.36 Å. There is one shorter (2.35 Å) and two longer (3.05 Å) Mn(1)-Mn(2) bond lengths. There are two shorter (3.00 Å) and one longer (3.06 Å) Mn(1)-Ni(1) bond length. The Mn(1)-Te(1) bond length is 2.30 Å. In the second Mn site, Mn(2) is bonded in a 16-coordinate geometry to nine equivalent Mn(1), four equivalent Ni(1), and three equivalent Te(1) atoms. There are three shorter (2.85 Å) and one longer (3.40 Å) Mn(2)-Ni(1) bond length. All Mn(2)-Te(1) bond lengths are 3.01 Å. Ni(1) is bonded in a 16-coordinate geometry to four equivalent Mn(2), nine equivalent Mn(1), and three equivalent Te(1) atoms. All Ni(1)-Te(1) bond lengths are 2.85 Å. Te(1) is bonded in a 3-coordinate geometry to three equivalent Mn(1), three equivalent Mn(2), and three equivalent Ni(1) atoms.