data_KBaFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44
_cell_length_b   3.44
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaFe2
_chemical_formula_sum   'K1 Ba1 Fe2'
_cell_volume   114.64
_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  0.09  1.0
  Ba  Ba0  1  0.72  0.72  0.13  1.0
  Fe  Fe1  1  0.0  0.0  0.82  1.0
  Fe  Fe2  1  0.72  0.72  0.49  1.0

data_KBaFe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KBaFe2
_chemical_formula_sum   'K2 Ba2 Fe4'
_cell_volume   229.28
_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  0.09  1.0
  Ba  Ba1  2  0.22  0.5  0.13  1.0
  Fe  Fe2  2  0.0  0.0  0.82  1.0
  Fe  Fe3  2  0.22  0.5  0.49  1.0

K Ba Fe Fe
K Ba Fe Fe 0 1 - - o 0 2 o o - 0 3 - - o 1 2 + + - 1 3 o o o 2 3 - - o 2 3 o - o 2 3 - o o 2 2 + o o 2 2 o + o 3 3 + o o 3 3 o + o 