data_Ni4TeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni4TeBr
_chemical_formula_sum   'Ni4 Te1 Br1'
_cell_volume   89.29
_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
  Ni  Ni1  1  0.67  0.43  0.67  1.0
  Ni  Ni2  1  0.43  0.67  0.67  1.0
  Ni  Ni3  1  0.43  0.43  0.43  1.0
  Ni  Ni4  1  0.67  0.67  0.43  1.0
  Te  Te5  1  0.77  0.77  0.77  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ni4TeBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   12.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ni4TeBr
_chemical_formula_sum   'Ni12 Te3 Br3'
_cell_volume   267.87
_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
  Ni  Ni0  9  0.16  0.08  0.41  1.0
  Ni  Ni1  3  0.0  0.0  0.57  1.0
  Te  Te2  3  0.0  0.0  0.23  1.0
  Br  Br3  3  0.0  0.0  -0.0  1.0

Ni Ni Ni Ni Te Br
Ni Ni Ni Ni Te Br 0 1 o o o 0 3 o o o 0 2 o o o 0 4 o o o 0 4 o - o 0 5 + o + 1 3 o o o 1 2 o o o 1 4 o o o 1 4 - o o 1 5 o + + 2 3 o o o 2 4 o o - 2 4 o - o 2 4 - o o 3 4 o o o 3 4 o o - 3 5 + + o 4 5 + + + 
Ni4TeBr crystallizes in the trigonal R3m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 3-coordinate geometry to one Ni(2), two equivalent Ni(1), two equivalent Te(1), and one Br(1) atom. The Ni(1)-Ni(2) bond length is 2.07 Å. Both Ni(1)-Ni(1) bond lengths are 1.20 Å. There is one shorter (2.39 Å) and one longer (2.85 Å) Ni(1)-Te(1) bond length. The Ni(1)-Br(1) bond length is 2.41 Å. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Ni(1), three equivalent Te(1), and three equivalent Br(1) atoms. All Ni(2)-Te(1) bond lengths are 2.90 Å. All Ni(2)-Br(1) bond lengths are 3.12 Å. Te(1) is bonded in a 13-coordinate geometry to three equivalent Ni(2), six equivalent Ni(1), and four equivalent Br(1) atoms. There is one shorter (2.78 Å) and three longer (3.18 Å) Te(1)-Br(1) bond lengths. Br(1) is bonded in a 3-coordinate geometry to three equivalent Ni(1), three equivalent Ni(2), and four equivalent Te(1) atoms.