data_KTa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.37
_cell_length_b   13.91
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTa
_chemical_formula_sum   'K12 Ta12'
_cell_volume   986.95
_cell_formula_units_Z   12
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  0.67  0.5  0.98  1.0
  K  K1  1  0.7  0.41  0.33  1.0
  K  K2  1  0.7  0.54  0.98  1.0
  K  K3  1  0.67  0.37  0.33  1.0
  K  K4  1  0.51  0.29  0.98  1.0
  K  K5  1  0.86  0.63  0.33  1.0
  K  K6  1  0.86  0.33  0.98  1.0
  K  K7  1  0.51  0.58  0.33  1.0
  K  K8  1  0.84  0.48  0.0  1.0
  K  K9  1  0.53  0.44  0.65  1.0
  K  K10  1  0.53  0.44  0.0  1.0
  K  K11  1  0.84  0.48  0.65  1.0
  Ta  Ta12  1  0.12  0.04  0.98  1.0
  Ta  Ta13  1  0.25  0.87  0.33  1.0
  Ta  Ta14  1  0.25  0.08  0.98  1.0
  Ta  Ta15  1  0.12  0.83  0.33  1.0
  Ta  Ta16  1  0.75  0.67  0.98  1.0
  Ta  Ta17  1  0.63  0.24  0.33  1.0
  Ta  Ta18  1  0.63  0.63  0.98  1.0
  Ta  Ta19  1  0.75  0.29  0.33  1.0
  Ta  Ta20  1  0.59  0.48  0.0  1.0
  Ta  Ta21  1  0.78  0.44  0.65  1.0
  Ta  Ta22  1  0.78  0.44  0.0  1.0
  Ta  Ta23  1  0.59  0.48  0.65  1.0

data_KTa
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.3
_cell_length_b   13.37
_cell_length_c   13.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTa
_chemical_formula_sum   'K12 Ta12'
_cell_volume   986.95
_cell_formula_units_Z   12
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  0.53  0.44  1.0
  K  K1  1  0.0  0.84  0.48  1.0
  K  K2  1  0.33  0.51  0.58  1.0
  K  K3  1  0.33  0.67  0.37  1.0
  K  K4  1  0.33  0.7  0.41  1.0
  K  K5  1  0.33  0.86  0.63  1.0
  K  K6  1  0.65  0.53  0.44  1.0
  K  K7  1  0.65  0.84  0.48  1.0
  K  K8  1  0.98  0.51  0.29  1.0
  K  K9  1  0.98  0.67  0.5  1.0
  K  K10  1  0.98  0.7  0.54  1.0
  K  K11  1  0.98  0.86  0.33  1.0
  Ta  Ta12  1  0.0  0.78  0.44  1.0
  Ta  Ta13  1  0.0  0.59  0.48  1.0
  Ta  Ta14  1  0.33  0.12  0.83  1.0
  Ta  Ta15  1  0.33  0.25  0.87  1.0
  Ta  Ta16  1  0.33  0.63  0.24  1.0
  Ta  Ta17  1  0.33  0.75  0.29  1.0
  Ta  Ta18  1  0.65  0.59  0.48  1.0
  Ta  Ta19  1  0.65  0.78  0.44  1.0
  Ta  Ta20  1  0.98  0.12  0.04  1.0
  Ta  Ta21  1  0.98  0.25  0.08  1.0
  Ta  Ta22  1  0.98  0.63  0.63  1.0
  Ta  Ta23  1  0.98  0.75  0.67  1.0

K K K K K K K K K K K K Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta