data_CaCrCuHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCrCuHg
_chemical_formula_sum   'Ca1 Cr1 Cu1 Hg1'
_cell_volume   80.11
_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
  Cr  Cr1  1  0.13  0.13  0.13  1.0
  Cu  Cu2  1  0.42  0.42  0.42  1.0
  Hg  Hg3  1  0.71  0.71  0.71  1.0

data_CaCrCuHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   11.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaCrCuHg
_chemical_formula_sum   'Ca3 Cr3 Cu3 Hg3'
_cell_volume   240.33
_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
  Cr  Cr1  3  0.0  0.0  0.87  1.0
  Cu  Cu2  3  0.0  0.0  0.58  1.0
  Hg  Hg3  3  0.0  0.0  0.29  1.0

Ca Cr Cu Hg
Ca Cr Cu Hg 0 1 o o o 0 2 o o - 0 2 o - o 0 2 - o o 0 3 o - - 0 3 - o - 0 3 - - o 1 2 o o - 1 2 o - o 1 2 - o o 1 3 o - - 1 3 - o - 1 3 - - o 2 3 - o o 2 3 o - o 2 3 o o - 
CaCrCuHg crystallizes in the trigonal R3m space group. Ca(1) is bonded in a single-bond geometry to one Cr(1), three equivalent Cu(1), and four equivalent Hg(1) atoms. The Ca(1)-Cr(1) bond length is 1.57 Å. All Ca(1)-Cu(1) bond lengths are 2.98 Å. There are three shorter (2.84 Å) and one longer (3.43 Å) Ca(1)-Hg(1) bond length. Cr(1) is bonded in a single-bond geometry to one Ca(1), three equivalent Cu(1), and three equivalent Hg(1) atoms. All Cr(1)-Cu(1) bond lengths are 2.84 Å. All Cr(1)-Hg(1) bond lengths are 2.98 Å. Cu(1) is bonded in a 9-coordinate geometry to three equivalent Ca(1), three equivalent Cr(1), and three equivalent Hg(1) atoms. All Cu(1)-Hg(1) bond lengths are 2.84 Å. Hg(1) is bonded in a 10-coordinate geometry to four equivalent Ca(1), three equivalent Cr(1), and three equivalent Cu(1) atoms.