data_KTa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.02
_cell_length_b   8.02
_cell_length_c   8.57
_cell_angle_alpha   102.16
_cell_angle_beta   102.16
_cell_angle_gamma   23.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTa
_chemical_formula_sum   'K3 Ta3'
_cell_volume   215.62
_cell_formula_units_Z   3
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  0.6  0.0  0.78  1.0
  K  K1  1  0.03  0.0  0.96  1.0
  K  K2  1  0.76  0.0  0.93  1.0
  Ta  Ta3  1  0.84  0.0  0.02  1.0
  Ta  Ta4  1  0.92  0.0  0.76  1.0
  Ta  Ta5  1  0.78  0.0  0.64  1.0

data_KTa
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   8.02
_cell_length_c   8.57
_cell_angle_alpha   102.16
_cell_angle_beta   90.0
_cell_angle_gamma   101.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTa
_chemical_formula_sum   'K3 Ta3'
_cell_volume   215.62
_cell_formula_units_Z   3
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  0.24  0.07  1.0
  K  K1  1  0.0  0.4  0.22  1.0
  K  K2  1  0.0  0.97  0.04  1.0
  Ta  Ta3  1  0.0  0.08  0.24  1.0
  Ta  Ta4  1  0.0  0.16  0.98  1.0
  Ta  Ta5  1  0.0  0.22  0.36  1.0

K K K Ta Ta Ta
K K K Ta Ta Ta 0 2 o o o 1 4 - o o 1 3 - o + 2 3 o o + 4 5 o o o 