data_Mn4NiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4NiHg
_chemical_formula_sum   'Mn4 Ni1 Hg1'
_cell_volume   78.45
_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  0.54  0.54  0.25  1.0
  Mn  Mn2  1  0.54  0.25  0.54  1.0
  Mn  Mn3  1  0.25  0.54  0.54  1.0
  Mn  Mn4  1  0.25  0.25  0.25  1.0
  Ni  Ni5  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.7  0.7  0.7  1.0

data_Mn4NiHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   11.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn4NiHg
_chemical_formula_sum   'Mn12 Ni3 Hg3'
_cell_volume   235.36
_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  0.1  0.55  1.0
  Mn  Mn1  3  0.0  0.0  0.75  1.0
  Ni  Ni2  3  0.0  0.0  0.0  1.0
  Hg  Hg3  3  0.0  0.0  0.3  1.0

Mn Mn Mn Mn Ni Hg
Mn Mn Mn Mn Ni Hg 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 o 3 4 o o + 3 4 o + o 3 4 + o o 3 5 - o o 3 5 o - o 3 5 o o - 4 5 - - o 4 5 - o - 4 5 o - - 
Mn4NiHg 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 Hg(1) atom. Both Mn(1)-Mn(1) bond lengths are 1.39 Å. There is one shorter (2.41 Å) and two longer (2.97 Å) Mn(1)-Mn(2) bond lengths. There are two shorter (2.81 Å) and one longer (3.26 Å) Mn(1)-Ni(1) bond length. The Mn(1)-Hg(1) bond length is 2.19 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 Hg(1) atoms. There are three shorter (2.93 Å) and one longer (2.98 Å) Mn(2)-Ni(1) bond length. All Mn(2)-Hg(1) bond lengths are 3.07 Å. Ni(1) is bonded in a 16-coordinate geometry to four equivalent Mn(2), nine equivalent Mn(1), and three equivalent Hg(1) atoms. All Ni(1)-Hg(1) bond lengths are 2.80 Å. Hg(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn(1), three equivalent Mn(2), and three equivalent Ni(1) atoms.