data_CaTlCrHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTlCrHg
_chemical_formula_sum   'Ca1 Tl1 Cr1 Hg1'
_cell_volume   97.9
_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
  Tl  Tl3  1  0.66  0.66  0.66  1.0
  Cr  Cr1  1  0.49  0.49  0.49  1.0
  Hg  Hg2  1  0.83  0.83  0.83  1.0

data_CaTlCrHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaTlCrHg
_chemical_formula_sum   'Ca3 Tl3 Cr3 Hg3'
_cell_volume   293.7
_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
  Tl  Tl1  3  0.0  0.0  0.34  1.0
  Cr  Cr2  3  0.0  0.0  0.51  1.0
  Hg  Hg3  3  0.0  0.0  0.17  1.0

Ca Tl Cr Hg
CaCrHgTl crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted single-bond geometry to three equivalent Cr(1), one Hg(1), and three equivalent Tl(1) atoms. All Ca(1)-Cr(1) bond lengths are 3.57 Å. The Ca(1)-Hg(1) bond length is 2.17 Å. All Ca(1)-Tl(1) bond lengths are 2.99 Å. Cr(1) is bonded in a 7-coordinate geometry to three equivalent Ca(1), three equivalent Hg(1), and one Tl(1) atom. All Cr(1)-Hg(1) bond lengths are 2.99 Å. The Cr(1)-Tl(1) bond length is 2.17 Å. Hg(1) is bonded in a distorted linear geometry to one Ca(1), three equivalent Cr(1), and one Tl(1) atom. The Hg(1)-Tl(1) bond length is 2.17 Å. Tl(1) is bonded to three equivalent Ca(1), one Cr(1), and one Hg(1) atom to form distorted corner-sharing TlCa3CrHg trigonal bipyramids.