data_CaHgTeS
_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   CaHgTeS
_chemical_formula_sum   'Ca1 Hg1 Te1 S1'
_cell_volume   99.22
_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  0.51  0.51  0.51  1.0
  Hg  Hg1  1  0.67  0.67  0.67  1.0
  Te  Te3  1  0.84  0.84  0.84  1.0
  S  S2  1  0.0  0.0  0.0  1.0

data_CaHgTeS
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaHgTeS
_chemical_formula_sum   'Ca3 Hg3 Te3 S3'
_cell_volume   297.67
_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  0.49  1.0
  Hg  Hg1  3  0.0  0.0  0.33  1.0
  Te  Te2  3  0.0  0.0  0.16  1.0
  S  S3  3  0.0  0.0  0.0  1.0

Ca Hg Te S
Ca Hg Te S 0 1 o o o 1 2 o o o 2 3 + + + 
CaHgTeS crystallizes in the trigonal R3m space group. Ca(1) is bonded to one Hg(1) and three equivalent Te(1) atoms to form distorted CaHgTe3 trigonal pyramids that share  a cornercorner with one Te(1)Ca3HgS trigonal bipyramid, corners with six equivalent Ca(1)HgTe3 trigonal pyramids, and edges with three equivalent S(1)Hg3Te trigonal pyramids. The Ca(1)-Hg(1) bond length is 2.07 Å. All Ca(1)-Te(1) bond lengths are 3.00 Å. Hg(1) is bonded in a 2-coordinate geometry to one Ca(1), one Te(1), and three equivalent S(1) atoms. The Hg(1)-Te(1) bond length is 2.07 Å. All Hg(1)-S(1) bond lengths are 3.00 Å. Te(1) is bonded to three equivalent Ca(1), one Hg(1), and one S(1) atom to form TeCa3HgS trigonal bipyramids that share corners with six equivalent Te(1)Ca3HgS trigonal bipyramids,  a cornercorner with one Ca(1)HgTe3 trigonal pyramid, and corners with three equivalent S(1)Hg3Te trigonal pyramids. The Te(1)-S(1) bond length is 2.07 Å. S(1) is bonded to three equivalent Hg(1) and one Te(1) atom to form distorted SHg3Te trigonal pyramids that share corners with three equivalent Te(1)Ca3HgS trigonal bipyramids, corners with six equivalent S(1)Hg3Te trigonal pyramids, and edges with three equivalent Ca(1)HgTe3 trigonal pyramids.