data_CaLa2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Hg
_chemical_formula_sum   'Ca1 La2 Hg1'
_cell_volume   128.75
_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
  La  La2  1  0.51  0.0  0.55  1.0
  La  La3  1  0.0  0.51  0.55  1.0
  Hg  Hg1  1  0.51  0.51  0.0  1.0

data_CaLa2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaLa2Hg
_chemical_formula_sum   'Ca2 La4 Hg2'
_cell_volume   257.51
_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
  La  La1  4  0.26  0.26  0.55  1.0
  Hg  Hg2  2  0.01  0.5  0.0  1.0

Ca La La Hg
Ca La La Hg 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 2 o - - 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o - o 1 2 o o o 1 2 + - o 1 2 + o o 1 3 o - o 1 3 o - + 1 3 o o o 1 3 o o + 2 3 - o o 2 3 - o + 2 3 o o o 2 3 o o + 
CaLa2Hg crystallizes in the monoclinic Cm space group. Ca(1) is bonded to eight equivalent La(1) and four equivalent Hg(1) atoms to form distorted CaLa8Hg4 cuboctahedra that share corners with twelve equivalent Ca(1)La8Hg4 cuboctahedra, edges with eight equivalent Hg(1)Ca4La8 cuboctahedra, faces with four equivalent Hg(1)Ca4La8 cuboctahedra, and faces with six equivalent Ca(1)La8Hg4 cuboctahedra. There are a spread of Ca(1)-La(1) bond distances ranging from 3.36-3.80 Å. There are a spread of Ca(1)-Hg(1) bond distances ranging from 3.46-3.65 Å. La(1) is bonded in a 12-coordinate geometry to four equivalent Ca(1), four equivalent La(1), and four equivalent Hg(1) atoms. There are a spread of La(1)-La(1) bond distances ranging from 3.46-3.65 Å. There are a spread of La(1)-Hg(1) bond distances ranging from 3.36-3.80 Å. Hg(1) is bonded to four equivalent Ca(1) and eight equivalent La(1) atoms to form HgCa4La8 cuboctahedra that share corners with twelve equivalent Hg(1)Ca4La8 cuboctahedra, edges with eight equivalent Ca(1)La8Hg4 cuboctahedra, faces with four equivalent Ca(1)La8Hg4 cuboctahedra, and faces with six equivalent Hg(1)Ca4La8 cuboctahedra.