data_CaYCrHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYCrHg
_chemical_formula_sum   'Ca1 Y1 Cr1 Hg1'
_cell_volume   95.8
_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
  Y  Y3  1  0.45  0.45  0.45  1.0
  Cr  Cr1  1  0.63  0.63  0.63  1.0
  Hg  Hg2  1  0.82  0.82  0.82  1.0

data_CaYCrHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaYCrHg
_chemical_formula_sum   'Ca3 Y3 Cr3 Hg3'
_cell_volume   287.39
_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
  Y  Y1  3  0.0  0.0  0.55  1.0
  Cr  Cr2  3  0.0  0.0  0.37  1.0
  Hg  Hg3  3  0.0  0.0  0.18  1.0

Ca Y Cr Hg
CaYCrHg crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted single-bond geometry to three equivalent Cr(1) and one Hg(1) atom. All Ca(1)-Cr(1) bond lengths are 3.00 Å. The Ca(1)-Hg(1) bond length is 2.32 Å. Y(1) is bonded in a 4-coordinate geometry to one Cr(1) and three equivalent Hg(1) atoms. The Y(1)-Cr(1) bond length is 2.32 Å. All Y(1)-Hg(1) bond lengths are 3.00 Å. Cr(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Y(1), and one Hg(1) atom. The Cr(1)-Hg(1) bond length is 2.32 Å. Hg(1) is bonded in a 5-coordinate geometry to one Ca(1), three equivalent Y(1), and one Cr(1) atom.