data_KCuB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   145.01
_cell_angle_beta   109.79
_cell_angle_gamma   80.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCuB2
_chemical_formula_sum   'K1 Cu1 B2'
_cell_volume   74.6
_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  0.69  1.0
  Cu  Cu2  1  0.0  1.0  0.84  1.0
  B  B0  1  0.0  1.0  0.82  1.0
  B  B1  1  0.0  0.0  0.54  1.0

data_KCuB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   70.21
_cell_angle_beta   72.51
_cell_angle_gamma   72.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCuB2
_chemical_formula_sum   'K1 Cu1 B2'
_cell_volume   74.6
_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  0.69  0.0  0.31  1.0
  Cu  Cu1  1  0.84  0.0  0.16  1.0
  B  B2  1  0.54  0.0  0.46  1.0
  B  B3  1  0.82  0.0  0.18  1.0

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