data_MnNiTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   6.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNiTe4
_chemical_formula_sum   'Mn1 Ni1 Te4'
_cell_volume   169.13
_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  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.19  0.19  0.19  1.0
  Te  Te2  1  0.29  0.29  0.48  1.0
  Te  Te3  1  0.29  0.48  0.29  1.0
  Te  Te4  1  0.48  0.29  0.29  1.0
  Te  Te5  1  0.48  0.48  0.48  1.0

data_MnNiTe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   15.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnNiTe4
_chemical_formula_sum   'Mn3 Ni3 Te12'
_cell_volume   507.39
_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
  Ni  Ni1  3  0.0  0.0  0.81  1.0
  Te  Te2  9  0.06  0.13  0.64  1.0
  Te  Te3  3  0.0  0.0  0.52  1.0

Mn Ni Te Te Te Te
MnNiTe4 crystallizes in the trigonal R3m space group. Mn(1) is bonded in a trigonal pyramidal geometry to one Ni(1) and three equivalent Te(1) atoms. The Mn(1)-Ni(1) bond length is 2.96 Å. All Mn(1)-Te(1) bond lengths are 2.93 Å. Ni(1) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1) and three equivalent Te(1) atoms. All Ni(1)-Te(1) bond lengths are 2.57 Å. There are two inequivalent Te sites. In the first Te site, Te(2) is bonded in a 3-coordinate geometry to three equivalent Te(1) atoms. All Te(2)-Te(1) bond lengths are 2.04 Å. In the second Te site, Te(1) is bonded in a 5-coordinate geometry to one Mn(1), one Ni(1), one Te(2), and two equivalent Te(1) atoms. Both Te(1)-Te(1) bond lengths are 1.18 Å.