data_Mn4GaHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4GaHg
_chemical_formula_sum   'Mn4 Ga1 Hg1'
_cell_volume   79.43
_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  Mn2  1  0.56  0.56  0.27  1.0
  Mn  Mn3  1  0.56  0.27  0.56  1.0
  Mn  Mn4  1  0.27  0.56  0.56  1.0
  Mn  Mn5  1  0.27  0.27  0.27  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.71  0.71  0.71  1.0

data_Mn4GaHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   11.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn4GaHg
_chemical_formula_sum   'Mn12 Ga3 Hg3'
_cell_volume   238.28
_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  0.54  1.0
  Mn  Mn1  3  0.0  0.0  0.73  1.0
  Ga  Ga2  3  0.0  0.0  0.0  1.0
  Hg  Hg3  3  0.0  0.0  0.29  1.0

Mn Mn Mn Mn Ga Hg
Mn Mn Mn Mn Ga 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 - - 
Mn4HgGa 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), one Hg(1), and three equivalent Ga(1) atoms. Both Mn(1)-Mn(1) bond lengths are 1.39 Å. There is one shorter (2.41 Å) and two longer (2.99 Å) Mn(1)-Mn(2) bond lengths. The Mn(1)-Hg(1) bond length is 2.23 Å. There are two shorter (2.90 Å) and one longer (3.15 Å) Mn(1)-Ga(1) bond length. In the second Mn site, Mn(2) is bonded in a 16-coordinate geometry to nine equivalent Mn(1), three equivalent Hg(1), and four equivalent Ga(1) atoms. All Mn(2)-Hg(1) bond lengths are 3.05 Å. There are three shorter (2.89 Å) and one longer (3.16 Å) Mn(2)-Ga(1) bond length. Hg(1) is bonded in a 3-coordinate geometry to three equivalent Mn(1), three equivalent Mn(2), and three equivalent Ga(1) atoms. All Hg(1)-Ga(1) bond lengths are 2.82 Å. Ga(1) is bonded in a 16-coordinate geometry to four equivalent Mn(2), nine equivalent Mn(1), and three equivalent Hg(1) atoms.