data_K2TaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.47
_cell_length_b   10.47
_cell_length_c   3.34
_cell_angle_alpha   93.08
_cell_angle_beta   93.08
_cell_angle_gamma   17.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TaB
_chemical_formula_sum   'K2 Ta1 B1'
_cell_volume   111.86
_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  0.41  0.0  0.17  1.0
  K  K2  1  0.09  0.0  0.17  1.0
  Ta  Ta3  1  0.25  0.0  0.67  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_K2TaB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   3.34
_cell_length_c   10.47
_cell_angle_alpha   93.08
_cell_angle_beta   98.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TaB
_chemical_formula_sum   'K2 Ta1 B1'
_cell_volume   111.86
_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  0.17  0.09  1.0
  K  K1  1  0.0  0.17  0.41  1.0
  Ta  Ta2  1  0.0  0.67  0.25  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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