data_KCaVAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaVAu
_chemical_formula_sum   'K1 Ca1 V1 Au1'
_cell_volume   101.47
_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  K2  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.85  0.85  0.85  1.0
  V  V3  1  0.55  0.55  0.55  1.0
  Au  Au0  1  0.7  0.7  0.7  1.0

data_KCaVAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   12.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KCaVAu
_chemical_formula_sum   'K3 Ca3 V3 Au3'
_cell_volume   304.42
_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
  Ca  Ca1  3  0.0  0.0  0.15  1.0
  V  V2  3  0.0  0.0  0.45  1.0
  Au  Au3  3  0.0  0.0  0.3  1.0

K Ca V Au
K Ca V Au 0 1 - - - 1 3 o o o 2 3 o o o 
KCaVAu crystallizes in the trigonal R3m space group. K(1) is bonded to one Ca(1) and three equivalent Au(1) atoms to form distorted corner-sharing KCaAu3 trigonal pyramids. The K(1)-Ca(1) bond length is 1.91 Å. All K(1)-Au(1) bond lengths are 3.06 Å. Ca(1) is bonded in a 1-coordinate geometry to one K(1) and one Au(1) atom. The Ca(1)-Au(1) bond length is 1.91 Å. V(1) is bonded in a distorted single-bond geometry to one Au(1) atom. The V(1)-Au(1) bond length is 1.91 Å. Au(1) is bonded in a distorted linear geometry to three equivalent K(1), one Ca(1), and one V(1) atom.