data_BaHg4W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHg4W
_chemical_formula_sum   'Ba1 Hg4 W1'
_cell_volume   158.15
_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  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.36  0.36  0.23  1.0
  Hg  Hg2  1  0.36  0.23  0.36  1.0
  Hg  Hg3  1  0.23  0.36  0.36  1.0
  Hg  Hg4  1  0.23  0.23  0.23  1.0
  W  W5  1  0.44  0.44  0.44  1.0

data_BaHg4W
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   14.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaHg4W
_chemical_formula_sum   'Ba3 Hg12 W3'
_cell_volume   474.44
_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  0.0  1.0
  Hg  Hg1  9  0.09  0.04  0.69  1.0
  Hg  Hg2  3  0.0  0.0  0.77  1.0
  W  W3  3  0.0  0.0  0.56  1.0

Ba Hg Hg Hg Hg W
BaWHg4 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 7-coordinate geometry to one Hg(2) and six equivalent Hg(1) atoms. The Ba(1)-Hg(2) bond length is 3.37 Å. All Ba(1)-Hg(1) bond lengths are 3.31 Å. W(1) is bonded in a 3-coordinate geometry to three equivalent Hg(1) atoms. All W(1)-Hg(1) bond lengths are 1.90 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one W(1), one Hg(2), and two equivalent Hg(1) atoms. The Hg(1)-Hg(2) bond length is 1.38 Å. Both Hg(1)-Hg(1) bond lengths are 0.80 Å. In the second Hg site, Hg(2) is bonded in a 4-coordinate geometry to one Ba(1) and three equivalent Hg(1) atoms.