data_KBaNbTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaNbTc
_chemical_formula_sum   'K1 Ba1 Nb1 Tc1'
_cell_volume   98.19
_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
  Ba  Ba0  1  0.83  0.83  0.83  1.0
  Nb  Nb2  1  0.66  0.66  0.66  1.0
  Tc  Tc3  1  0.49  0.49  0.49  1.0

data_KBaNbTc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KBaNbTc
_chemical_formula_sum   'K3 Ba3 Nb3 Tc3'
_cell_volume   294.58
_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
  Ba  Ba1  3  0.0  0.0  0.17  1.0
  Nb  Nb2  3  0.0  0.0  0.34  1.0
  Tc  Tc3  3  0.0  0.0  0.51  1.0

K Ba Nb Tc
KBaNbTc crystallizes in the trigonal R3m space group. K(1) is bonded in a 7-coordinate geometry to one Ba(1), three equivalent Nb(1), and three equivalent Tc(1) atoms. The K(1)-Ba(1) bond length is 2.15 Å. All K(1)-Nb(1) bond lengths are 2.99 Å. All K(1)-Tc(1) bond lengths are 3.61 Å. Ba(1) is bonded to one K(1), one Nb(1), and three equivalent Tc(1) atoms to form distorted BaKNbTc3 trigonal bipyramids that share corners with six equivalent Ba(1)KNbTc3 trigonal bipyramids and edges with three equivalent Nb(1)K3BaTc trigonal bipyramids. The Ba(1)-Nb(1) bond length is 2.15 Å. All Ba(1)-Tc(1) bond lengths are 2.99 Å. Nb(1) is bonded to three equivalent K(1), one Ba(1), and one Tc(1) atom to form distorted NbK3BaTc trigonal bipyramids that share corners with six equivalent Nb(1)K3BaTc trigonal bipyramids and edges with three equivalent Ba(1)KNbTc3 trigonal bipyramids. The Nb(1)-Tc(1) bond length is 2.15 Å. Tc(1) is bonded in a 4-coordinate geometry to three equivalent K(1), three equivalent Ba(1), and one Nb(1) atom.