data_Ca2HgW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   10.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HgW
_chemical_formula_sum   'Ca2 Hg1 W1'
_cell_volume   98.21
_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  0.55  0.55  0.75  1.0
  Ca  Ca1  1  0.0  0.0  0.99  1.0
  Hg  Hg2  1  0.55  0.55  0.32  1.0
  W  W3  1  0.0  0.0  0.43  1.0

data_Ca2HgW
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   10.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2HgW
_chemical_formula_sum   'Ca4 Hg2 W2'
_cell_volume   196.42
_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  0.99  1.0
  Ca  Ca1  2  0.05  0.5  0.75  1.0
  Hg  Hg2  2  0.05  0.5  0.32  1.0
  W  W3  2  0.0  0.0  0.43  1.0

Ca Ca Hg W
Ca Ca Hg W 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 
Ca2WHg crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent Ca(1), four equivalent Ca(2), and four equivalent W(1) atoms to form a mixture of distorted face and corner-sharing CaCa8W4 cuboctahedra. All Ca(1)-Ca(1) bond lengths are 3.10 Å. There are a spread of Ca(1)-Ca(2) bond distances ranging from 3.18-3.48 Å. There are a spread of Ca(1)-W(1) bond distances ranging from 3.82-4.08 Å. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to four equivalent Ca(1), four equivalent Ca(2), and one Hg(1) atom. All Ca(2)-Ca(2) bond lengths are 3.10 Å. The Ca(2)-Hg(1) bond length is 3.87 Å. W(1) is bonded in a 4-coordinate geometry to four equivalent Ca(1) and four equivalent Hg(1) atoms. There are a spread of W(1)-Hg(1) bond distances ranging from 2.25-2.65 Å. Hg(1) is bonded in a 4-coordinate geometry to one Ca(2) and four equivalent W(1) atoms.