data_MnHgW4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnHgW4
_chemical_formula_sum   'Mn1 Hg1 W4'
_cell_volume   103.32
_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
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.86  0.86  0.86  1.0
  W  W2  1  0.8  0.65  0.8  1.0
  W  W3  1  0.65  0.8  0.8  1.0
  W  W4  1  0.65  0.65  0.65  1.0
  W  W5  1  0.8  0.8  0.65  1.0

data_MnHgW4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   12.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnHgW4
_chemical_formula_sum   'Mn3 Hg3 W12'
_cell_volume   309.95
_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
  Mn  Mn0  3  0.0  0.0  0.0  1.0
  Hg  Hg1  3  0.0  0.0  0.14  1.0
  W  W2  9  0.1  0.05  0.25  1.0
  W  W3  3  0.0  0.0  0.35  1.0

Mn Hg W W W W
W4MnHg crystallizes in the trigonal R3m space group. There are two inequivalent W sites. In the first W site, W(2) is bonded in a 9-coordinate geometry to three equivalent W(1), three equivalent Mn(1), and three equivalent Hg(1) atoms. All W(2)-W(1) bond lengths are 1.35 Å. All W(2)-Mn(1) bond lengths are 3.05 Å. All W(2)-Hg(1) bond lengths are 3.42 Å. In the second W site, W(1) is bonded in a 5-coordinate geometry to one W(2), two equivalent W(1), one Mn(1), and one Hg(1) atom. Both W(1)-W(1) bond lengths are 0.78 Å. The W(1)-Mn(1) bond length is 2.80 Å. The W(1)-Hg(1) bond length is 1.53 Å. Mn(1) is bonded in a distorted single-bond geometry to three equivalent W(1), three equivalent W(2), and one Hg(1) atom. The Mn(1)-Hg(1) bond length is 1.78 Å. Hg(1) is bonded in a 4-coordinate geometry to three equivalent W(1), three equivalent W(2), and one Mn(1) atom.