data_KTa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   10.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTa
_chemical_formula_sum   'K4 Ta4'
_cell_volume   210.54
_cell_formula_units_Z   4
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  K0  1  0.0  0.0  0.59  1.0
  K  K1  1  0.0  0.0  0.78  1.0
  K  K2  1  0.42  0.4  0.78  1.0
  K  K3  1  0.0  0.79  0.59  1.0
  Ta  Ta4  1  0.42  0.4  0.3  1.0
  Ta  Ta5  1  0.0  0.79  0.49  1.0
  Ta  Ta6  1  0.0  0.79  0.07  1.0
  Ta  Ta7  1  0.42  0.4  0.88  1.0

data_KTa
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   10.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTa
_chemical_formula_sum   'K4 Ta4'
_cell_volume   210.54
_cell_formula_units_Z   4
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  K0  1  0.0  0.0  0.59  1.0
  K  K1  1  0.0  0.0  0.78  1.0
  K  K2  1  0.0  0.79  0.59  1.0
  K  K3  1  0.42  0.4  0.78  1.0
  Ta  Ta4  1  0.0  0.79  0.07  1.0
  Ta  Ta5  1  0.0  0.79  0.49  1.0
  Ta  Ta6  1  0.42  0.4  0.3  1.0
  Ta  Ta7  1  0.42  0.4  0.88  1.0

K K K K Ta Ta Ta Ta
KTa1 crystallizes in the triclinic P1 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 3-coordinate geometry to one K(2), one K(4), one Ta(1), and one Ta(2) atom. The K(1)-K(2) bond length is 1.94 Å. The K(1)-K(4) bond length is 0.99 Å. The K(1)-Ta(1) bond length is 3.61 Å. The K(1)-Ta(2) bond length is 1.46 Å. In the second K site, K(2) is bonded in a 4-coordinate geometry to one K(1), one K(3), one Ta(3), and one Ta(4) atom. The K(2)-K(3) bond length is 1.98 Å. The K(2)-Ta(3) bond length is 3.17 Å. The K(2)-Ta(4) bond length is 2.25 Å. In the third K site, K(3) is bonded in a single-bond geometry to one K(2) and one Ta(4) atom. The K(3)-Ta(4) bond length is 1.07 Å. In the fourth K site, K(4) is bonded in a distorted L-shaped geometry to one K(1) and one Ta(2) atom. The K(4)-Ta(2) bond length is 1.07 Å. There are four inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 6-coordinate geometry to one K(1), two equivalent Ta(3), and three equivalent Ta(2) atoms. There is one shorter (3.46 Å) and one longer (3.54 Å) Ta(1)-Ta(3) bond length. There are a spread of Ta(1)-Ta(2) bond distances ranging from 3.15-3.94 Å. In the second Ta site, Ta(2) is bonded in a distorted single-bond geometry to one K(1), one K(4), and three equivalent Ta(1) atoms. In the third Ta site, Ta(3) is bonded in a 1-coordinate geometry to one K(2) and two equivalent Ta(1) atoms. In the fourth Ta site, Ta(4) is bonded in a single-bond geometry to one K(2) and one K(3) atom.