data_K2BaCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.46
_cell_length_c   10.1
_cell_angle_alpha   90.0
_cell_angle_beta   101.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaCu
_chemical_formula_sum   'K2 Ba1 Cu1'
_cell_volume   210.61
_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  0.01  0.23  0.47  1.0
  K  K3  1  0.27  0.0  0.98  1.0
  Ba  Ba0  1  0.61  0.23  0.9  1.0
  Cu  Cu1  1  1.0  0.0  0.49  1.0

data_K2BaCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.46
_cell_length_b   4.78
_cell_length_c   10.1
_cell_angle_alpha   101.61
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaCu
_chemical_formula_sum   'K2 Ba1 Cu1'
_cell_volume   210.61
_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  0.73  0.02  1.0
  K  K1  1  0.77  0.99  0.53  1.0
  Ba  Ba2  1  0.77  0.39  0.1  1.0
  Cu  Cu3  1  0.0  0.0  0.51  1.0

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