The material structure described by Ba7Hg31 crystallizes in the hexagonal P-6m2 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 20-coordinate geometry to two equivalent Hg(3), six equivalent Hg(1), six equivalent Hg(2), and six equivalent Hg(5) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent Hg(4), six equivalent Hg(1), and six equivalent Hg(2) atoms. In the third Ba site, Ba(3) is bonded in a 16-coordinate geometry to two equivalent Hg(2), two equivalent Hg(3), two equivalent Hg(4), two equivalent Hg(7), four equivalent Hg(5), and four equivalent Hg(6) atoms. In the fourth Ba site, Ba(4) is bonded in a 15-coordinate geometry to three equivalent Hg(5), three equivalent Hg(6), three equivalent Hg(7), and six equivalent Hg(1) atoms. There are seven inequivalent Hg sites. In the first Hg site, Hg(7) is bonded in a 8-coordinate geometry to two equivalent Ba(3), two equivalent Ba(4), two equivalent Hg(5), and two equivalent Hg(7) atoms. In the second Hg site, Hg(1) is bonded in a 10-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(4), two equivalent Hg(1), two equivalent Hg(2), and two equivalent Hg(5) atoms. In the third Hg site, Hg(2) is bonded in a 9-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), two equivalent Hg(1), two equivalent Hg(5), and two equivalent Hg(6) atoms. In the fourth Hg site, Hg(3) is bonded in a body-centered cubic geometry to one Ba(1), three equivalent Ba(3), one Hg(3), and three equivalent Hg(5) atoms. In the fifth Hg site, Hg(4) is bonded in a distorted body-centered cubic geometry to one Ba(2), three equivalent Ba(3), one Hg(4), and three equivalent Hg(6) atoms. In the sixth Hg site, Hg(5) is bonded in a 10-coordinate geometry to one Ba(1), one Ba(4), two equivalent Ba(3), one Hg(3), one Hg(7), two equivalent Hg(1), and two equivalent Hg(2) atoms. In the seventh Hg site, Hg(6) is bonded in a 4-coordinate geometry to one Ba(4), two equivalent Ba(3), one Hg(4), and two equivalent Hg(2) atoms. is represented by the CIF card [CIF]
data_Ba7Hg31
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.970
_cell_length_b   10.970
_cell_length_c   10.444
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1088.456
_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  0.667  0.333  0.000  1.0
  Ba  Ba1  1  1.000  1.000  0.000  1.0
  Ba  Ba2  1  0.834  0.667  0.500  1.0
  Ba  Ba3  1  0.333  0.166  0.500  1.0
  Ba  Ba4  1  0.834  0.166  0.500  1.0
  Ba  Ba5  1  0.333  0.667  0.792  1.0
  Ba  Ba6  1  0.333  0.667  0.208  1.0
  Hg  Hg7  1  0.063  0.668  0.000  1.0
  Hg  Hg8  1  0.332  0.395  0.000  1.0
  Hg  Hg9  1  0.605  0.937  0.000  1.0
  Hg  Hg10  1  0.605  0.668  0.000  1.0
  Hg  Hg11  1  0.332  0.937  0.000  1.0
  Hg  Hg12  1  0.063  0.395  0.000  1.0
  Hg  Hg13  1  0.837  0.674  0.834  1.0
  Hg  Hg14  1  0.326  0.163  0.834  1.0
  Hg  Hg15  1  0.837  0.163  0.834  1.0
  Hg  Hg16  1  0.837  0.674  0.166  1.0
  Hg  Hg17  1  0.326  0.163  0.166  1.0
  Hg  Hg18  1  0.837  0.163  0.166  1.0
  Hg  Hg19  1  0.667  0.333  0.645  1.0
  Hg  Hg20  1  0.000  0.000  0.649  1.0
  Hg  Hg21  1  0.000  0.000  0.351  1.0
  Hg  Hg22  1  0.667  0.333  0.355  1.0
  Hg  Hg23  1  0.957  0.479  0.733  1.0
  Hg  Hg24  1  0.521  0.479  0.733  1.0
  Hg  Hg25  1  0.521  0.043  0.733  1.0
  Hg  Hg26  1  0.153  0.847  0.700  1.0
  Hg  Hg27  1  0.694  0.847  0.700  1.0
  Hg  Hg28  1  0.153  0.306  0.700  1.0
  Hg  Hg29  1  0.694  0.847  0.300  1.0
  Hg  Hg30  1  0.153  0.847  0.300  1.0
  Hg  Hg31  1  0.153  0.306  0.300  1.0
  Hg  Hg32  1  0.521  0.479  0.267  1.0
  Hg  Hg33  1  0.957  0.479  0.267  1.0
  Hg  Hg34  1  0.521  0.043  0.267  1.0
  Hg  Hg35  1  0.137  0.569  0.500  1.0
  Hg  Hg36  1  0.431  0.569  0.500  1.0
  Hg  Hg37  1  0.431  0.863  0.500  1.0
[/CIF]
.
The material structure described by Ba7Hg31 crystallizes in the hexagonal P-6m2 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 20-coordinate geometry to two equivalent Hg(3), six equivalent Hg(1), six equivalent Hg(2), and six equivalent Hg(5) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent Hg(4), six equivalent Hg(1), and six equivalent Hg(2) atoms. In the third Ba site, Ba(3) is bonded in a 16-coordinate geometry to two equivalent Hg(2), two equivalent Hg(3), two equivalent Hg(4), two equivalent Hg(7), four equivalent Hg(5), and four equivalent Hg(6) atoms. In the fourth Ba site, Ba(4) is bonded in a 15-coordinate geometry to three equivalent Hg(5), three equivalent Hg(6), three equivalent Hg(7), and six equivalent Hg(1) atoms. There are seven inequivalent Hg sites. In the first Hg site, Hg(7) is bonded in a 8-coordinate geometry to two equivalent Ba(3), two equivalent Ba(4), two equivalent Hg(5), and two equivalent Hg(7) atoms. In the second Hg site, Hg(1) is bonded in a 10-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(4), two equivalent Hg(1), two equivalent Hg(2), and two equivalent Hg(5) atoms. In the third Hg site, Hg(2) is bonded in a 9-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), two equivalent Hg(1), two equivalent Hg(5), and two equivalent Hg(6) atoms. In the fourth Hg site, Hg(3) is bonded in a body-centered cubic geometry to one Ba(1), three equivalent Ba(3), one Hg(3), and three equivalent Hg(5) atoms. In the fifth Hg site, Hg(4) is bonded in a distorted body-centered cubic geometry to one Ba(2), three equivalent Ba(3), one Hg(4), and three equivalent Hg(6) atoms. In the sixth Hg site, Hg(5) is bonded in a 10-coordinate geometry to one Ba(1), one Ba(4), two equivalent Ba(3), one Hg(3), one Hg(7), two equivalent Hg(1), and two equivalent Hg(2) atoms. In the seventh Hg site, Hg(6) is bonded in a 4-coordinate geometry to one Ba(4), two equivalent Ba(3), one Hg(4), and two equivalent Hg(2) atoms. is represented by the CIF card [CIF]
data_Ba7Hg31
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.970
_cell_length_b   10.970
_cell_length_c   10.444
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   1088.456
_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  0.667  0.333  0.000  1.0
  Ba  Ba1  1  1.000  1.000  0.000  1.0
  Ba  Ba2  1  0.834  0.667  0.500  1.0
  Ba  Ba3  1  0.333  0.166  0.500  1.0
  Ba  Ba4  1  0.834  0.166  0.500  1.0
  Ba  Ba5  1  0.333  0.667  0.792  1.0
  Ba  Ba6  1  0.333  0.667  0.208  1.0
  Hg  Hg7  1  0.063  0.668  0.000  1.0
  Hg  Hg8  1  0.332  0.395  0.000  1.0
  Hg  Hg9  1  0.605  0.937  0.000  1.0
  Hg  Hg10  1  0.605  0.668  0.000  1.0
  Hg  Hg11  1  0.332  0.937  0.000  1.0
  Hg  Hg12  1  0.063  0.395  0.000  1.0
  Hg  Hg13  1  0.837  0.674  0.834  1.0
  Hg  Hg14  1  0.326  0.163  0.834  1.0
  Hg  Hg15  1  0.837  0.163  0.834  1.0
  Hg  Hg16  1  0.837  0.674  0.166  1.0
  Hg  Hg17  1  0.326  0.163  0.166  1.0
  Hg  Hg18  1  0.837  0.163  0.166  1.0
  Hg  Hg19  1  0.667  0.333  0.645  1.0
  Hg  Hg20  1  0.000  0.000  0.649  1.0
  Hg  Hg21  1  0.000  0.000  0.351  1.0
  Hg  Hg22  1  0.667  0.333  0.355  1.0
  Hg  Hg23  1  0.957  0.479  0.733  1.0
  Hg  Hg24  1  0.521  0.479  0.733  1.0
  Hg  Hg25  1  0.521  0.043  0.733  1.0
  Hg  Hg26  1  0.153  0.847  0.700  1.0
  Hg  Hg27  1  0.694  0.847  0.700  1.0
  Hg  Hg28  1  0.153  0.306  0.700  1.0
  Hg  Hg29  1  0.694  0.847  0.300  1.0
  Hg  Hg30  1  0.153  0.847  0.300  1.0
  Hg  Hg31  1  0.153  0.306  0.300  1.0
  Hg  Hg32  1  0.521  0.479  0.267  1.0
  Hg  Hg33  1  0.957  0.479  0.267  1.0
  Hg  Hg34  1  0.521  0.043  0.267  1.0
  Hg  Hg35  1  0.137  0.569  0.500  1.0
  Hg  Hg36  1  0.431  0.569  0.500  1.0
  Hg  Hg37  1  0.431  0.863  0.500  1.0
[/CIF]
.