data_MgGaNiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   4.58
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgGaNiHg
_chemical_formula_sum   'Mg1 Ga1 Ni1 Hg1'
_cell_volume   67.86
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.86  0.86  0.86  1.0
  Ni  Ni3  1  0.62  0.62  0.62  1.0
  Hg  Hg1  1  0.24  0.24  0.24  1.0

data_MgGaNiHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   11.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgGaNiHg
_chemical_formula_sum   'Mg3 Ga3 Ni3 Hg3'
_cell_volume   203.58
_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
  Mg  Mg0  3  0.0  0.0  0.0  1.0
  Ga  Ga1  3  0.0  0.0  0.14  1.0
  Ni  Ni2  3  0.0  0.0  0.38  1.0
  Hg  Hg3  3  0.0  0.0  0.76  1.0

Mg Ga Ni Hg
Mg Ga Ni Hg 0 1 - - - 0 2 o - - 0 2 - o - 0 2 - - o 0 3 o o o 0 3 o o - 0 3 - o o 0 3 o - o 1 2 o + o 1 2 + o o 1 2 o o + 1 2 o o o 1 3 + + o 1 3 + o + 1 3 o + + 2 3 o o + 2 3 o + o 2 3 + o o 
MgNiHgGa crystallizes in the trigonal R3m space group. Mg(1) is bonded in a distorted single-bond geometry to three equivalent Ni(1), four equivalent Hg(1), and one Ga(1) atom. All Mg(1)-Ni(1) bond lengths are 2.70 Å. There is one shorter (2.66 Å) and three longer (2.85 Å) Mg(1)-Hg(1) bond lengths. The Mg(1)-Ga(1) bond length is 1.61 Å. Ni(1) is bonded in a 10-coordinate geometry to three equivalent Mg(1), three equivalent Hg(1), and four equivalent Ga(1) atoms. All Ni(1)-Hg(1) bond lengths are 2.70 Å. There is one shorter (2.66 Å) and three longer (2.85 Å) Ni(1)-Ga(1) bond lengths. Hg(1) is bonded in a 10-coordinate geometry to four equivalent Mg(1), three equivalent Ni(1), and three equivalent Ga(1) atoms. All Hg(1)-Ga(1) bond lengths are 2.70 Å. Ga(1) is bonded in a single-bond geometry to one Mg(1), four equivalent Ni(1), and three equivalent Hg(1) atoms.