data_KYNbCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KYNbCu
_chemical_formula_sum   'K1 Y1 Nb1 Cu1'
_cell_volume   99.13
_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  0.51  0.51  0.51  1.0
  Nb  Nb2  1  0.67  0.67  0.67  1.0
  Cu  Cu0  1  0.84  0.84  0.84  1.0

data_KYNbCu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KYNbCu
_chemical_formula_sum   'K3 Y3 Nb3 Cu3'
_cell_volume   297.38
_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  0.49  1.0
  Nb  Nb2  3  0.0  0.0  0.33  1.0
  Cu  Cu3  3  0.0  0.0  0.16  1.0

K Y Nb Cu
KYNbCu crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted single-bond geometry to three equivalent Nb(1) and one Cu(1) atom. All K(1)-Nb(1) bond lengths are 3.00 Å. The K(1)-Cu(1) bond length is 2.08 Å. Y(1) is bonded to one Nb(1) and three equivalent Cu(1) atoms to form distorted YNbCu3 trigonal pyramids that share corners with three equivalent Nb(1)K3YCu trigonal bipyramids and corners with six equivalent Y(1)NbCu3 trigonal pyramids. The Y(1)-Nb(1) bond length is 2.08 Å. All Y(1)-Cu(1) bond lengths are 3.00 Å. Nb(1) is bonded to three equivalent K(1), one Y(1), and one Cu(1) atom to form distorted NbK3YCu trigonal bipyramids that share corners with six equivalent Nb(1)K3YCu trigonal bipyramids and corners with three equivalent Y(1)NbCu3 trigonal pyramids. The Nb(1)-Cu(1) bond length is 2.08 Å. Cu(1) is bonded in a 2-coordinate geometry to one K(1), three equivalent Y(1), and one Nb(1) atom.