data_K2NbB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   3.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   130.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2NbB
_chemical_formula_sum   'K2 Nb1 B1'
_cell_volume   91.5
_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  0.32  0.85  0.52  1.0
  K  K2  1  0.32  0.15  0.52  1.0
  Nb  Nb3  1  0.64  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_K2NbB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   5.28
_cell_length_c   6.29
_cell_angle_alpha   114.82
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2NbB
_chemical_formula_sum   'K2 Nb1 B1'
_cell_volume   91.5
_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  0.52  0.15  0.47  1.0
  K  K1  1  0.52  0.85  0.17  1.0
  Nb  Nb2  1  0.0  0.0  0.64  1.0
  B  B3  1  0.0  0.0  0.0  1.0

K K Nb B
K K Nb B 0 1 o + o 0 2 o + o 0 2 o + + 1 3 o o o 1 3 o o + 2 3 + o o 