data_CaLaTaHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaTaHg
_chemical_formula_sum   'Ca1 La1 Ta1 Hg1'
_cell_volume   99.58
_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  0.84  0.84  0.84  1.0
  Ta  Ta3  1  0.68  0.68  0.68  1.0
  Hg  Hg1  1  0.52  0.52  0.52  1.0

data_CaLaTaHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaLaTaHg
_chemical_formula_sum   'Ca3 La3 Ta3 Hg3'
_cell_volume   298.73
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  La  La1  3  0.0  0.0  0.16  1.0
  Ta  Ta2  3  0.0  0.0  0.32  1.0
  Hg  Hg3  3  0.0  0.0  0.48  1.0

Ca La Ta Hg
CaLaTaHg crystallizes in the trigonal R3m space group. Ca(1) is bonded to one La(1) and three equivalent Ta(1) atoms to form distorted CaLaTa3 trigonal pyramids that share corners with three equivalent La(1)CaTaHg3 trigonal bipyramids, corners with six equivalent Ca(1)LaTa3 trigonal pyramids, and edges with three equivalent Hg(1)La3Ta trigonal pyramids. The Ca(1)-La(1) bond length is 2.05 Å. All Ca(1)-Ta(1) bond lengths are 3.01 Å. La(1) is bonded to one Ca(1), one Ta(1), and three equivalent Hg(1) atoms to form distorted LaCaTaHg3 trigonal bipyramids that share corners with six equivalent La(1)CaTaHg3 trigonal bipyramids,  a cornercorner with one Hg(1)La3Ta trigonal pyramid, and corners with three equivalent Ca(1)LaTa3 trigonal pyramids. The La(1)-Ta(1) bond length is 2.05 Å. All La(1)-Hg(1) bond lengths are 3.01 Å. Ta(1) is bonded in a distorted linear geometry to three equivalent Ca(1), one La(1), and one Hg(1) atom. The Ta(1)-Hg(1) bond length is 2.05 Å. Hg(1) is bonded to three equivalent La(1) and one Ta(1) atom to form distorted HgLa3Ta trigonal pyramids that share  a cornercorner with one La(1)CaTaHg3 trigonal bipyramid, corners with six equivalent Hg(1)La3Ta trigonal pyramids, and edges with three equivalent Ca(1)LaTa3 trigonal pyramids.