data_CaHgGeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHgGeS
_chemical_formula_sum   'Ca1 Hg1 Ge1 S1'
_cell_volume   89.22
_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  0.77  0.77  0.77  1.0
  Hg  Hg2  1  0.32  0.32  0.32  1.0
  Ge  Ge1  1  0.55  0.55  0.55  1.0
  S  S3  1  0.0  0.0  0.0  1.0

data_CaHgGeS
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   12.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaHgGeS
_chemical_formula_sum   'Ca3 Hg3 Ge3 S3'
_cell_volume   267.67
_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  0.23  1.0
  Hg  Hg1  3  0.0  0.0  0.68  1.0
  Ge  Ge2  3  0.0  0.0  0.45  1.0
  S  S3  3  0.0  0.0  1.0  1.0

Ca Hg Ge S
CaHgGeS crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 11-coordinate geometry to three equivalent Hg(1), four equivalent Ge(1), and four equivalent S(1) atoms. All Ca(1)-Hg(1) bond lengths are 3.25 Å. There is one shorter (2.78 Å) and three longer (3.18 Å) Ca(1)-Ge(1) bond lengths. There is one shorter (2.78 Å) and three longer (3.18 Å) Ca(1)-S(1) bond lengths. Hg(1) is bonded in a 7-coordinate geometry to three equivalent Ca(1), one Ge(1), and three equivalent S(1) atoms. The Hg(1)-Ge(1) bond length is 2.78 Å. All Hg(1)-S(1) bond lengths are 2.90 Å. Ge(1) is bonded in a 5-coordinate geometry to four equivalent Ca(1) and one Hg(1) atom. S(1) is bonded to four equivalent Ca(1) and three equivalent Hg(1) atoms to form a mixture of distorted edge and corner-sharing SCa4Hg3 hexagonal pyramids.