data_K2BaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   8.53
_cell_angle_alpha   104.36
_cell_angle_beta   104.36
_cell_angle_gamma   50.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaFe
_chemical_formula_sum   'K2 Ba1 Fe1'
_cell_volume   191.02
_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  0.28  0.0  0.46  1.0
  K  K3  1  0.72  0.0  0.2  1.0
  Ba  Ba0  1  0.5  0.0  0.28  1.0
  Fe  Fe1  1  0.9  0.0  0.35  1.0

data_K2BaFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.69
_cell_length_b   5.49
_cell_length_c   8.53
_cell_angle_alpha   104.36
_cell_angle_beta   90.0
_cell_angle_gamma   115.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaFe
_chemical_formula_sum   'K2 Ba1 Fe1'
_cell_volume   191.02
_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  0.28  0.8  1.0
  K  K1  1  0.0  0.72  0.54  1.0
  Ba  Ba2  1  0.0  0.5  0.72  1.0
  Fe  Fe3  1  0.0  0.1  0.65  1.0

K K Ba Fe