data_K2BaCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   6.38
_cell_angle_alpha   123.01
_cell_angle_beta   123.01
_cell_angle_gamma   84.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaCu
_chemical_formula_sum   'K2 Ba1 Cu1'
_cell_volume   174.84
_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  0.0  0.05  0.36  1.0
  K  K3  1  0.0  0.0  0.0  1.0
  Ba  Ba0  1  0.05  0.0  0.36  1.0
  Cu  Cu1  1  0.0  0.0  0.71  1.0

data_K2BaCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.38
_cell_angle_alpha   118.5
_cell_angle_beta   118.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaCu
_chemical_formula_sum   'K2 Ba1 Cu1'
_cell_volume   174.84
_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  0.0  0.0  1.0
  K  K1  1  0.69  0.05  0.69  1.0
  Ba  Ba2  1  0.64  0.0  0.69  1.0
  Cu  Cu3  1  0.29  0.0  0.29  1.0

K K Ba Cu