data_BaYNiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYNiHg
_chemical_formula_sum   'Ba1 Y1 Ni1 Hg1'
_cell_volume   99.59
_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
  Ba  Ba0  1  0.68  0.68  0.68  1.0
  Y  Y3  1  0.52  0.52  0.52  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.84  0.84  0.84  1.0

data_BaYNiHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaYNiHg
_chemical_formula_sum   'Ba3 Y3 Ni3 Hg3'
_cell_volume   298.78
_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
  Ba  Ba0  3  0.0  0.0  0.32  1.0
  Y  Y1  3  0.0  0.0  0.48  1.0
  Ni  Ni2  3  0.0  0.0  0.0  1.0
  Hg  Hg3  3  0.0  0.0  0.16  1.0

Ba Y Ni Hg
Ba Y Ni Hg 0 1 o o o 0 3 o o o 2 3 - - - 
BaYNiHg crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 5-coordinate geometry to one Y(1), three equivalent Ni(1), and one Hg(1) atom. The Ba(1)-Y(1) bond length is 2.05 Å. All Ba(1)-Ni(1) bond lengths are 3.01 Å. The Ba(1)-Hg(1) bond length is 2.05 Å. Y(1) is bonded to one Ba(1) and three equivalent Hg(1) atoms to form distorted YBaHg3 trigonal pyramids that share  a cornercorner with one Hg(1)BaY3Ni trigonal bipyramid, corners with six equivalent Y(1)BaHg3 trigonal pyramids, and edges with three equivalent Ni(1)Ba3Hg trigonal pyramids. All Y(1)-Hg(1) bond lengths are 3.01 Å. Ni(1) is bonded to three equivalent Ba(1) and one Hg(1) atom to form NiBa3Hg trigonal pyramids that share corners with three equivalent Hg(1)BaY3Ni trigonal bipyramids, corners with six equivalent Ni(1)Ba3Hg trigonal pyramids, and edges with three equivalent Y(1)BaHg3 trigonal pyramids. The Ni(1)-Hg(1) bond length is 2.05 Å. Hg(1) is bonded to one Ba(1), three equivalent Y(1), and one Ni(1) atom to form distorted HgBaY3Ni trigonal bipyramids that share corners with six equivalent Hg(1)BaY3Ni trigonal bipyramids,  a cornercorner with one Y(1)BaHg3 trigonal pyramid, and corners with three equivalent Ni(1)Ba3Hg trigonal pyramids.