data_Cr4GaHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr4GaHg
_chemical_formula_sum   'Cr4 Ga1 Hg1'
_cell_volume   84.14
_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
  Cr  Cr0  1  0.61  0.61  0.35  1.0
  Cr  Cr1  1  0.61  0.35  0.61  1.0
  Cr  Cr2  1  0.35  0.61  0.61  1.0
  Cr  Cr3  1  0.35  0.35  0.35  1.0
  Ga  Ga4  1  0.0  0.0  0.0  1.0
  Hg  Hg5  1  0.74  0.74  0.74  1.0

data_Cr4GaHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   12.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cr4GaHg
_chemical_formula_sum   'Cr12 Ga3 Hg3'
_cell_volume   252.41
_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
  Cr  Cr0  9  0.18  0.09  0.48  1.0
  Cr  Cr1  3  0.0  0.0  0.65  1.0
  Ga  Ga2  3  0.0  0.0  0.0  1.0
  Hg  Hg3  3  0.0  0.0  0.26  1.0

Cr Cr Cr Cr Ga Hg
Cr4HgGa crystallizes in the trigonal R3m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 3-coordinate geometry to one Cr(2), two equivalent Cr(1), one Hg(1), and one Ga(1) atom. The Cr(1)-Cr(2) bond length is 2.24 Å. Both Cr(1)-Cr(1) bond lengths are 1.29 Å. The Cr(1)-Hg(1) bond length is 2.52 Å. The Cr(1)-Ga(1) bond length is 2.73 Å. In the second Cr site, Cr(2) is bonded in a 9-coordinate geometry to three equivalent Cr(1), three equivalent Hg(1), and three equivalent Ga(1) atoms. All Cr(2)-Hg(1) bond lengths are 2.93 Å. All Cr(2)-Ga(1) bond lengths are 2.84 Å. Hg(1) is bonded in a 3-coordinate geometry to three equivalent Cr(1), three equivalent Cr(2), and three equivalent Ga(1) atoms. All Hg(1)-Ga(1) bond lengths are 2.97 Å. Ga(1) is bonded in a 9-coordinate geometry to three equivalent Cr(1), three equivalent Cr(2), and three equivalent Hg(1) atoms.