The material structure described by BaHg6 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 16-coordinate geometry to two equivalent Hg(6), three equivalent Hg(1), three equivalent Hg(2), three equivalent Hg(3), three equivalent Hg(4), and three equivalent Hg(5) atoms. There are six inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 6-coordinate geometry to three equivalent Ba(1), one Hg(2), one Hg(5), and three equivalent Hg(4) atoms. In the second Hg site, Hg(2) is bonded in a 8-coordinate geometry to three equivalent Ba(1), one Hg(1), one Hg(3), one Hg(5), and two equivalent Hg(4) atoms. In the third Hg site, Hg(3) is bonded in a 8-coordinate geometry to three equivalent Ba(1), one Hg(2), one Hg(4), one Hg(6), and two equivalent Hg(5) atoms. In the fourth Hg site, Hg(4) is bonded in a 10-coordinate geometry to three equivalent Ba(1), one Hg(3), one Hg(6), two equivalent Hg(2), and three equivalent Hg(1) atoms. In the fifth Hg site, Hg(5) is bonded in a 10-coordinate geometry to three equivalent Ba(1), one Hg(1), one Hg(2), two equivalent Hg(3), and three equivalent Hg(6) atoms. In the sixth Hg site, Hg(6) is bonded in a 7-coordinate geometry to two equivalent Ba(1), one Hg(3), one Hg(4), and three equivalent Hg(5) atoms. is represented by the CIF card [CIF]
data_BaHg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.396
_cell_length_b   10.592
_cell_length_c   13.746
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   785.650
_cell_formula_units_Z   4
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  0.250  0.128  0.817  1.0
  Ba  Ba1  1  0.250  0.372  0.317  1.0
  Ba  Ba2  1  0.750  0.872  0.183  1.0
  Ba  Ba3  1  0.750  0.628  0.683  1.0
  Hg  Hg4  1  0.250  0.891  0.006  1.0
  Hg  Hg5  1  0.250  0.609  0.506  1.0
  Hg  Hg6  1  0.750  0.109  0.994  1.0
  Hg  Hg7  1  0.750  0.391  0.494  1.0
  Hg  Hg8  1  0.250  0.765  0.812  1.0
  Hg  Hg9  1  0.250  0.735  0.312  1.0
  Hg  Hg10  1  0.750  0.235  0.188  1.0
  Hg  Hg11  1  0.750  0.265  0.688  1.0
  Hg  Hg12  1  0.250  0.490  0.841  1.0
  Hg  Hg13  1  0.250  0.010  0.341  1.0
  Hg  Hg14  1  0.750  0.510  0.159  1.0
  Hg  Hg15  1  0.750  0.990  0.659  1.0
  Hg  Hg16  1  0.250  0.387  0.634  1.0
  Hg  Hg17  1  0.250  0.113  0.134  1.0
  Hg  Hg18  1  0.750  0.613  0.366  1.0
  Hg  Hg19  1  0.750  0.887  0.866  1.0
  Hg  Hg20  1  0.250  0.859  0.599  1.0
  Hg  Hg21  1  0.250  0.641  0.100  1.0
  Hg  Hg22  1  0.750  0.141  0.400  1.0
  Hg  Hg23  1  0.750  0.359  0.901  1.0
  Hg  Hg24  1  0.250  0.134  0.541  1.0
  Hg  Hg25  1  0.250  0.366  0.041  1.0
  Hg  Hg26  1  0.750  0.866  0.459  1.0
  Hg  Hg27  1  0.750  0.634  0.959  1.0
[/CIF]
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The material structure described by BaHg6 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 16-coordinate geometry to two equivalent Hg(6), three equivalent Hg(1), three equivalent Hg(2), three equivalent Hg(3), three equivalent Hg(4), and three equivalent Hg(5) atoms. There are six inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 6-coordinate geometry to three equivalent Ba(1), one Hg(2), one Hg(5), and three equivalent Hg(4) atoms. In the second Hg site, Hg(2) is bonded in a 8-coordinate geometry to three equivalent Ba(1), one Hg(1), one Hg(3), one Hg(5), and two equivalent Hg(4) atoms. In the third Hg site, Hg(3) is bonded in a 8-coordinate geometry to three equivalent Ba(1), one Hg(2), one Hg(4), one Hg(6), and two equivalent Hg(5) atoms. In the fourth Hg site, Hg(4) is bonded in a 10-coordinate geometry to three equivalent Ba(1), one Hg(3), one Hg(6), two equivalent Hg(2), and three equivalent Hg(1) atoms. In the fifth Hg site, Hg(5) is bonded in a 10-coordinate geometry to three equivalent Ba(1), one Hg(1), one Hg(2), two equivalent Hg(3), and three equivalent Hg(6) atoms. In the sixth Hg site, Hg(6) is bonded in a 7-coordinate geometry to two equivalent Ba(1), one Hg(3), one Hg(4), and three equivalent Hg(5) atoms. is represented by the CIF card [CIF]
data_BaHg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.396
_cell_length_b   10.592
_cell_length_c   13.746
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   785.650
_cell_formula_units_Z   4
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  0.250  0.128  0.817  1.0
  Ba  Ba1  1  0.250  0.372  0.317  1.0
  Ba  Ba2  1  0.750  0.872  0.183  1.0
  Ba  Ba3  1  0.750  0.628  0.683  1.0
  Hg  Hg4  1  0.250  0.891  0.006  1.0
  Hg  Hg5  1  0.250  0.609  0.506  1.0
  Hg  Hg6  1  0.750  0.109  0.994  1.0
  Hg  Hg7  1  0.750  0.391  0.494  1.0
  Hg  Hg8  1  0.250  0.765  0.812  1.0
  Hg  Hg9  1  0.250  0.735  0.312  1.0
  Hg  Hg10  1  0.750  0.235  0.188  1.0
  Hg  Hg11  1  0.750  0.265  0.688  1.0
  Hg  Hg12  1  0.250  0.490  0.841  1.0
  Hg  Hg13  1  0.250  0.010  0.341  1.0
  Hg  Hg14  1  0.750  0.510  0.159  1.0
  Hg  Hg15  1  0.750  0.990  0.659  1.0
  Hg  Hg16  1  0.250  0.387  0.634  1.0
  Hg  Hg17  1  0.250  0.113  0.134  1.0
  Hg  Hg18  1  0.750  0.613  0.366  1.0
  Hg  Hg19  1  0.750  0.887  0.866  1.0
  Hg  Hg20  1  0.250  0.859  0.599  1.0
  Hg  Hg21  1  0.250  0.641  0.100  1.0
  Hg  Hg22  1  0.750  0.141  0.400  1.0
  Hg  Hg23  1  0.750  0.359  0.901  1.0
  Hg  Hg24  1  0.250  0.134  0.541  1.0
  Hg  Hg25  1  0.250  0.366  0.041  1.0
  Hg  Hg26  1  0.750  0.866  0.459  1.0
  Hg  Hg27  1  0.750  0.634  0.959  1.0
[/CIF]
.