The structure described by BaHg11 crystallizes in the cubic Pm-3m space group. Ba(1) is bonded in a 20-coordinate geometry to four Hg(4,4); eight equivalent Hg(2); and eight equivalent Hg(3) atoms. There are five inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a cuboctahedral geometry to twelve Hg(4,4) atoms. In the second Hg site, Hg(2) is bonded in a 9-coordinate geometry to three equivalent Ba(1), three equivalent Hg(2), and three equivalent Hg(3) atoms. In the third Hg site, Hg(3) is bonded in a distorted q6 geometry to two equivalent Ba(1), two equivalent Hg(2), two equivalent Hg(3), and four equivalent Hg(4) atoms. In the fourth Hg site, Hg(4) is bonded in a 10-coordinate geometry to one Ba(1), one Hg(1), four equivalent Hg(3), and four equivalent Hg(4) atoms. In the fifth Hg site, Hg(4) is bonded in a 10-coordinate geometry to one Ba(1); one Hg(1); four equivalent Hg(3); and four Hg(4,4) atoms. is represented by the CIF file [CIF]
data_BaHg11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.996
_cell_length_b   9.996
_cell_length_c   9.996
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   998.777
_cell_formula_units_Z   3
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  0.000  0.000  0.500  1.0
  Ba  Ba1  1  0.000  0.500  0.000  1.0
  Ba  Ba2  1  0.500  0.000  0.000  1.0
  Hg  Hg3  1  0.500  0.500  0.500  1.0
  Hg  Hg4  1  0.153  0.153  0.153  1.0
  Hg  Hg5  1  0.153  0.847  0.153  1.0
  Hg  Hg6  1  0.153  0.153  0.847  1.0
  Hg  Hg7  1  0.847  0.153  0.153  1.0
  Hg  Hg8  1  0.847  0.847  0.153  1.0
  Hg  Hg9  1  0.153  0.847  0.847  1.0
  Hg  Hg10  1  0.847  0.153  0.847  1.0
  Hg  Hg11  1  0.847  0.847  0.847  1.0
  Hg  Hg12  1  0.345  0.345  0.000  1.0
  Hg  Hg13  1  0.345  0.000  0.345  1.0
  Hg  Hg14  1  0.345  0.000  0.655  1.0
  Hg  Hg15  1  0.000  0.345  0.655  1.0
  Hg  Hg16  1  0.000  0.345  0.345  1.0
  Hg  Hg17  1  0.655  0.345  0.000  1.0
  Hg  Hg18  1  0.345  0.655  0.000  1.0
  Hg  Hg19  1  0.655  0.000  0.345  1.0
  Hg  Hg20  1  0.000  0.655  0.655  1.0
  Hg  Hg21  1  0.655  0.000  0.655  1.0
  Hg  Hg22  1  0.000  0.655  0.345  1.0
  Hg  Hg23  1  0.655  0.655  0.000  1.0
  Hg  Hg24  1  0.267  0.267  0.500  1.0
  Hg  Hg25  1  0.267  0.500  0.267  1.0
  Hg  Hg26  1  0.267  0.500  0.733  1.0
  Hg  Hg27  1  0.500  0.267  0.733  1.0
  Hg  Hg28  1  0.500  0.267  0.267  1.0
  Hg  Hg29  1  0.733  0.267  0.500  1.0
  Hg  Hg30  1  0.267  0.733  0.500  1.0
  Hg  Hg31  1  0.733  0.500  0.267  1.0
  Hg  Hg32  1  0.500  0.733  0.733  1.0
  Hg  Hg33  1  0.733  0.500  0.733  1.0
  Hg  Hg34  1  0.500  0.733  0.267  1.0
  Hg  Hg35  1  0.733  0.733  0.500  1.0
[/CIF]
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The structure described by BaHg11 crystallizes in the cubic Pm-3m space group. Ba(1) is bonded in a 20-coordinate geometry to four Hg(4,4); eight equivalent Hg(2); and eight equivalent Hg(3) atoms. There are five inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a cuboctahedral geometry to twelve Hg(4,4) atoms. In the second Hg site, Hg(2) is bonded in a 9-coordinate geometry to three equivalent Ba(1), three equivalent Hg(2), and three equivalent Hg(3) atoms. In the third Hg site, Hg(3) is bonded in a distorted q6 geometry to two equivalent Ba(1), two equivalent Hg(2), two equivalent Hg(3), and four equivalent Hg(4) atoms. In the fourth Hg site, Hg(4) is bonded in a 10-coordinate geometry to one Ba(1), one Hg(1), four equivalent Hg(3), and four equivalent Hg(4) atoms. In the fifth Hg site, Hg(4) is bonded in a 10-coordinate geometry to one Ba(1); one Hg(1); four equivalent Hg(3); and four Hg(4,4) atoms. is represented by the CIF file [CIF]
data_BaHg11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.996
_cell_length_b   9.996
_cell_length_c   9.996
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   998.777
_cell_formula_units_Z   3
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  0.000  0.000  0.500  1.0
  Ba  Ba1  1  0.000  0.500  0.000  1.0
  Ba  Ba2  1  0.500  0.000  0.000  1.0
  Hg  Hg3  1  0.500  0.500  0.500  1.0
  Hg  Hg4  1  0.153  0.153  0.153  1.0
  Hg  Hg5  1  0.153  0.847  0.153  1.0
  Hg  Hg6  1  0.153  0.153  0.847  1.0
  Hg  Hg7  1  0.847  0.153  0.153  1.0
  Hg  Hg8  1  0.847  0.847  0.153  1.0
  Hg  Hg9  1  0.153  0.847  0.847  1.0
  Hg  Hg10  1  0.847  0.153  0.847  1.0
  Hg  Hg11  1  0.847  0.847  0.847  1.0
  Hg  Hg12  1  0.345  0.345  0.000  1.0
  Hg  Hg13  1  0.345  0.000  0.345  1.0
  Hg  Hg14  1  0.345  0.000  0.655  1.0
  Hg  Hg15  1  0.000  0.345  0.655  1.0
  Hg  Hg16  1  0.000  0.345  0.345  1.0
  Hg  Hg17  1  0.655  0.345  0.000  1.0
  Hg  Hg18  1  0.345  0.655  0.000  1.0
  Hg  Hg19  1  0.655  0.000  0.345  1.0
  Hg  Hg20  1  0.000  0.655  0.655  1.0
  Hg  Hg21  1  0.655  0.000  0.655  1.0
  Hg  Hg22  1  0.000  0.655  0.345  1.0
  Hg  Hg23  1  0.655  0.655  0.000  1.0
  Hg  Hg24  1  0.267  0.267  0.500  1.0
  Hg  Hg25  1  0.267  0.500  0.267  1.0
  Hg  Hg26  1  0.267  0.500  0.733  1.0
  Hg  Hg27  1  0.500  0.267  0.733  1.0
  Hg  Hg28  1  0.500  0.267  0.267  1.0
  Hg  Hg29  1  0.733  0.267  0.500  1.0
  Hg  Hg30  1  0.267  0.733  0.500  1.0
  Hg  Hg31  1  0.733  0.500  0.267  1.0
  Hg  Hg32  1  0.500  0.733  0.733  1.0
  Hg  Hg33  1  0.733  0.500  0.733  1.0
  Hg  Hg34  1  0.500  0.733  0.267  1.0
  Hg  Hg35  1  0.733  0.733  0.500  1.0
[/CIF]
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