data_CaTlCrHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_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   96.73
_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  0.82  0.82  0.82  1.0
  Cr  Cr1  1  0.47  0.47  0.47  1.0
  Hg  Hg2  1  0.64  0.64  0.64  1.0

data_CaTlCrHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.62
_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   290.18
_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  0.18  1.0
  Cr  Cr2  3  0.0  0.0  0.53  1.0
  Hg  Hg3  3  0.0  0.0  0.36  1.0

Ca Tl Cr Hg
Ca Tl Cr Hg 0 1 - - - 1 3 o o o 2 3 o o o 
CaCrHgTl crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 4-coordinate geometry to three equivalent Hg(1) and one Tl(1) atom. All Ca(1)-Hg(1) bond lengths are 2.99 Å. The Ca(1)-Tl(1) bond length is 2.25 Å. Cr(1) is bonded in a distorted single-bond geometry to one Hg(1) atom. The Cr(1)-Hg(1) bond length is 2.25 Å. Hg(1) is bonded to three equivalent Ca(1), one Cr(1), and one Tl(1) atom to form corner-sharing HgCa3TlCr trigonal bipyramids. The Hg(1)-Tl(1) bond length is 2.25 Å. Tl(1) is bonded in a linear geometry to one Ca(1) and one Hg(1) atom.