data_YMnHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMnHg2
_chemical_formula_sum   'Y1 Mn1 Hg2'
_cell_volume   88.5
_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
  Y  Y3  1  0.0  0.0  0.57  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.76  0.76  0.58  1.0
  Hg  Hg1  1  0.76  0.76  0.55  1.0

data_YMnHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YMnHg2
_chemical_formula_sum   'Y2 Mn2 Hg4'
_cell_volume   177.01
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Y  Y0  2  0.0  0.0  0.57  1.0
  Mn  Mn1  2  0.0  0.0  0.0  1.0
  Hg  Hg2  2  0.26  0.5  0.55  1.0
  Hg  Hg3  2  0.26  0.5  0.58  1.0

Y Mn Hg Hg
YMnHg2 crystallizes in the monoclinic Cm space group. Y(1) is bonded in a 2-coordinate geometry to two equivalent Mn(1), one Hg(1), and one Hg(2) atom. There is one shorter (3.10 Å) and one longer (4.03 Å) Y(1)-Mn(1) bond length. The Y(1)-Hg(1) bond length is 1.19 Å. The Y(1)-Hg(2) bond length is 1.19 Å. Mn(1) is bonded to two equivalent Y(1), four equivalent Mn(1), and one Hg(1) atom to form a mixture of distorted edge and corner-sharing MnY2Mn4Hg pentagonal bipyramids. All Mn(1)-Mn(1) bond lengths are 3.52 Å. The Mn(1)-Hg(1) bond length is 3.24 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted single-bond geometry to one Y(1), one Mn(1), and one Hg(2) atom. The Hg(1)-Hg(2) bond length is 0.17 Å. In the second Hg site, Hg(2) is bonded in a distorted single-bond geometry to one Y(1) and one Hg(1) atom.