data_TiMn2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMn2Hg
_chemical_formula_sum   'Ti1 Mn2 Hg1'
_cell_volume   62.62
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.58  0.58  0.87  1.0
  Mn  Mn2  1  0.58  0.58  0.39  1.0
  Hg  Hg0  1  0.0  0.0  0.13  1.0

data_TiMn2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiMn2Hg
_chemical_formula_sum   'Ti2 Mn4 Hg2'
_cell_volume   125.24
_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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  Mn  Mn1  2  0.08  0.5  0.39  1.0
  Mn  Mn2  2  0.08  0.5  0.87  1.0
  Hg  Hg3  2  0.0  0.0  0.13  1.0

Ti Mn Mn Hg
TiMn2Hg crystallizes in the monoclinic Cm space group. Ti(1) is bonded in a single-bond geometry to four equivalent Mn(1) and one Hg(1) atom. There are a spread of Ti(1)-Mn(1) bond distances ranging from 2.05-2.73 Å. The Ti(1)-Hg(1) bond length is 0.81 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to four equivalent Ti(1) and one Mn(2) atom. The Mn(1)-Mn(2) bond length is 2.99 Å. In the second Mn site, Mn(2) is bonded in a 3-coordinate geometry to one Mn(1) and three equivalent Hg(1) atoms. There is one shorter (2.49 Å) and two longer (2.80 Å) Mn(2)-Hg(1) bond lengths. Hg(1) is bonded in a single-bond geometry to one Ti(1) and three equivalent Mn(2) atoms.