data_KCuB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   6.22
_cell_angle_alpha   32.57
_cell_angle_beta   32.57
_cell_angle_gamma   32.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCuB2
_chemical_formula_sum   'K1 Cu1 B2'
_cell_volume   62.17
_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  K3  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.0  0.0  0.83  1.0
  B  B0  1  0.0  0.0  0.04  1.0
  B  B1  1  0.0  0.0  0.63  1.0

data_KCuB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.05
_cell_length_b   3.49
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   108.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KCuB2
_chemical_formula_sum   'K2 Cu2 B4'
_cell_volume   124.33
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Cu  Cu1  2  -0.0  0.0  0.17  1.0
  B  B2  2  -0.0  0.0  0.37  1.0
  B  B3  2  0.0  0.0  0.96  1.0

K Cu B B