data_KTa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   7.94
_cell_angle_alpha   92.0
_cell_angle_beta   92.0
_cell_angle_gamma   35.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTa3
_chemical_formula_sum   'K1 Ta3'
_cell_volume   104.33
_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  K0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.41  0.0  0.97  1.0
  Ta  Ta2  1  0.97  0.0  0.22  1.0
  Ta  Ta3  1  0.85  0.0  0.72  1.0

data_KTa3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.78
_cell_length_c   7.94
_cell_angle_alpha   92.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTa3
_chemical_formula_sum   'K1 Ta3'
_cell_volume   104.33
_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  K0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.0  0.03  0.78  1.0
  Ta  Ta2  1  0.0  0.15  0.28  1.0
  Ta  Ta3  1  0.0  0.59  0.03  1.0

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