data_PaCo2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaCo2Hg
_chemical_formula_sum   'Pa1 Co2 Hg1'
_cell_volume   66.38
_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
  Pa  Pa3  1  0.21  0.21  0.21  1.0
  Co  Co0  1  0.61  0.61  0.61  1.0
  Co  Co1  1  0.82  0.82  0.82  1.0
  Hg  Hg2  1  0.0  0.0  0.0  1.0

data_PaCo2Hg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   11.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   PaCo2Hg
_chemical_formula_sum   'Pa3 Co6 Hg3'
_cell_volume   199.13
_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
  Pa  Pa0  3  0.0  0.0  0.79  1.0
  Co  Co1  3  0.0  0.0  0.18  1.0
  Co  Co2  3  0.0  0.0  0.39  1.0
  Hg  Hg3  3  0.0  0.0  0.0  1.0

Pa Co Co Hg
Pa Co Co Hg 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 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 + + + 
PaCo2Hg crystallizes in the trigonal R3m space group. Pa(1) is bonded in a 10-coordinate geometry to three equivalent Co(1), three equivalent Co(2), and four equivalent Hg(1) atoms. All Pa(1)-Co(1) bond lengths are 2.71 Å. All Pa(1)-Co(2) bond lengths are 2.71 Å. There is one shorter (2.38 Å) and three longer (2.94 Å) Pa(1)-Hg(1) bond lengths. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 7-coordinate geometry to three equivalent Pa(1), one Co(2), and three equivalent Hg(1) atoms. The Co(1)-Co(2) bond length is 2.38 Å. All Co(1)-Hg(1) bond lengths are 2.71 Å. In the second Co site, Co(2) is bonded in a 1-coordinate geometry to three equivalent Pa(1), one Co(1), and one Hg(1) atom. The Co(2)-Hg(1) bond length is 2.00 Å. Hg(1) is bonded in a distorted linear geometry to four equivalent Pa(1), one Co(2), and three equivalent Co(1) atoms.