data_CaZrTiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrTiHg
_chemical_formula_sum   'Ca1 Zr1 Ti1 Hg1'
_cell_volume   92.35
_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
  Zr  Zr3  1  0.79  0.79  0.79  1.0
  Ti  Ti2  1  0.59  0.59  0.59  1.0
  Hg  Hg1  1  0.38  0.38  0.38  1.0

data_CaZrTiHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   12.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaZrTiHg
_chemical_formula_sum   'Ca3 Zr3 Ti3 Hg3'
_cell_volume   277.05
_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
  Zr  Zr1  3  0.0  0.0  0.21  1.0
  Ti  Ti2  3  0.0  0.0  0.41  1.0
  Hg  Hg3  3  0.0  0.0  0.62  1.0

Ca Zr Ti Hg
Ca Zr Ti Hg 0 1 - - - 0 1 - - o 0 1 o - - 0 1 - o - 0 2 - - o 0 2 - o - 0 2 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 3 o o + 1 3 o + o 1 3 + o o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
CaZrTiHg crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 10-coordinate geometry to four equivalent Zr(1), three equivalent Ti(1), and three equivalent Hg(1) atoms. There is one shorter (2.56 Å) and three longer (3.33 Å) Ca(1)-Zr(1) bond lengths. All Ca(1)-Ti(1) bond lengths are 3.09 Å. All Ca(1)-Hg(1) bond lengths are 2.99 Å. Zr(1) is bonded in a 11-coordinate geometry to four equivalent Ca(1), four equivalent Ti(1), and three equivalent Hg(1) atoms. There is one shorter (2.56 Å) and three longer (3.33 Å) Zr(1)-Ti(1) bond lengths. All Zr(1)-Hg(1) bond lengths are 3.09 Å. Ti(1) is bonded in a 11-coordinate geometry to three equivalent Ca(1), four equivalent Zr(1), and four equivalent Hg(1) atoms. There is one shorter (2.56 Å) and three longer (3.33 Å) Ti(1)-Hg(1) bond lengths. Hg(1) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Zr(1), and four equivalent Ti(1) atoms.