data_CaMn2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   4.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2Hg
_chemical_formula_sum   'Ca1 Mn2 Hg1'
_cell_volume   82.49
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.18  0.0  0.17  1.0
  Mn  Mn3  1  0.0  0.18  0.17  1.0
  Hg  Hg1  1  0.18  0.18  0.0  1.0

data_CaMn2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   4.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaMn2Hg
_chemical_formula_sum   'Ca2 Mn4 Hg2'
_cell_volume   164.98
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Mn  Mn1  4  0.09  0.09  0.17  1.0
  Hg  Hg2  2  0.18  0.0  0.0  1.0

Ca Mn Mn Hg
Ca Mn Mn Hg 0 3 o o o 0 2 o o o 0 1 o o o 1 2 o o o 1 3 o o o 2 3 o o o 
CaMn2Hg is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CaMn2Hg clusters. Ca(1) is bonded in a 3-coordinate geometry to two equivalent Mn(1) and one Hg(1) atom. Both Ca(1)-Mn(1) bond lengths are 1.08 Å. The Ca(1)-Hg(1) bond length is 1.10 Å. Mn(1) is bonded in a 2-coordinate geometry to one Ca(1) and one Hg(1) atom. The Mn(1)-Hg(1) bond length is 1.08 Å. Hg(1) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Mn(1) atoms.