data_KYHgMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KYHgMo
_chemical_formula_sum   'K1 Y1 Hg1 Mo1'
_cell_volume   99.85
_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
  K  K1  1  0.0  0.0  0.0  1.0
  Y  Y3  1  0.84  0.84  0.84  1.0
  Hg  Hg0  1  0.68  0.68  0.68  1.0
  Mo  Mo2  1  0.52  0.52  0.52  1.0

data_KYHgMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KYHgMo
_chemical_formula_sum   'K3 Y3 Hg3 Mo3'
_cell_volume   299.56
_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
  K  K0  3  0.0  0.0  0.0  1.0
  Y  Y1  3  0.0  0.0  0.16  1.0
  Hg  Hg2  3  0.0  0.0  0.32  1.0
  Mo  Mo3  3  0.0  0.0  0.48  1.0

K Y Hg Mo
K Y Hg Mo 0 1 - - - 1 2 o o o 2 3 o o o 
KYMoHg crystallizes in the trigonal R3m space group. K(1) is bonded to one Y(1) and three equivalent Hg(1) atoms to form distorted KYHg3 trigonal pyramids that share  a cornercorner with one Hg(1)K3YMo trigonal bipyramid, corners with three equivalent Y(1)KHgMo3 trigonal bipyramids, corners with six equivalent K(1)YHg3 trigonal pyramids, and edges with three equivalent Mo(1)Y3Hg trigonal pyramids. The K(1)-Y(1) bond length is 2.03 Å. All K(1)-Hg(1) bond lengths are 3.01 Å. Y(1) is bonded to one K(1), three equivalent Mo(1), and one Hg(1) atom to form distorted YKHgMo3 trigonal bipyramids that share corners with six equivalent Y(1)KHgMo3 trigonal bipyramids,  a cornercorner with one Mo(1)Y3Hg trigonal pyramid, corners with three equivalent K(1)YHg3 trigonal pyramids, and edges with three equivalent Hg(1)K3YMo trigonal bipyramids. All Y(1)-Mo(1) bond lengths are 3.01 Å. The Y(1)-Hg(1) bond length is 2.03 Å. Mo(1) is bonded to three equivalent Y(1) and one Hg(1) atom to form distorted MoY3Hg trigonal pyramids that share  a cornercorner with one Y(1)KHgMo3 trigonal bipyramid, corners with three equivalent Hg(1)K3YMo trigonal bipyramids, corners with six equivalent Mo(1)Y3Hg trigonal pyramids, and edges with three equivalent K(1)YHg3 trigonal pyramids. The Mo(1)-Hg(1) bond length is 2.03 Å. Hg(1) is bonded to three equivalent K(1), one Y(1), and one Mo(1) atom to form distorted HgK3YMo trigonal bipyramids that share corners with six equivalent Hg(1)K3YMo trigonal bipyramids,  a cornercorner with one K(1)YHg3 trigonal pyramid, corners with three equivalent Mo(1)Y3Hg trigonal pyramids, and edges with three equivalent Y(1)KHgMo3 trigonal bipyramids.