data_KLaB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07
_cell_length_b   3.2
_cell_length_c   8.05
_cell_angle_alpha   90.0
_cell_angle_beta   102.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLaB2
_chemical_formula_sum   'K1 La1 B2'
_cell_volume   102.25
_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  0.98  0.0  0.8  1.0
  La  La3  1  0.77  0.6  0.77  1.0
  B  B0  1  0.93  0.0  0.15  1.0
  B  B1  1  0.92  0.6  0.9  1.0

data_KLaB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.07
_cell_length_c   8.05
_cell_angle_alpha   102.95
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLaB2
_chemical_formula_sum   'K1 La1 B2'
_cell_volume   102.25
_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  0.02  0.2  1.0
  La  La1  1  0.4  0.23  0.23  1.0
  B  B2  1  0.0  0.07  0.85  1.0
  B  B3  1  0.4  0.08  0.1  1.0

K La B B