data_KNaB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   3.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNaB2
_chemical_formula_sum   'K1 Na1 B2'
_cell_volume   83.55
_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  K2  1  0.75  0.0  0.0  1.0
  Na  Na3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.37  0.73  0.67  1.0
  B  B1  1  0.37  0.27  0.67  1.0

data_KNaB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   117.58
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNaB2
_chemical_formula_sum   'K1 Na1 B2'
_cell_volume   83.55
_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  0.75  0.0  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.67  0.37  0.27  1.0
  B  B3  1  0.67  0.37  0.73  1.0

K Na B B
K Na B B 0 1 + o o 0 2 o - - 1 3 o o - 2 3 o o o 