data_K2Fe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   12.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2Fe3
_chemical_formula_sum   'K2 Fe3'
_cell_volume   105.25
_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  0.58  0.91  0.66  1.0
  K  K4  1  0.0  0.83  0.45  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.58  0.91  0.55  1.0
  Fe  Fe2  1  0.0  0.83  0.56  1.0

data_K2Fe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   12.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2Fe3
_chemical_formula_sum   'K2 Fe3'
_cell_volume   105.25
_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  0.83  0.45  1.0
  K  K1  1  0.58  0.91  0.66  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.0  0.83  0.56  1.0
  Fe  Fe4  1  0.58  0.91  0.55  1.0

K K Fe Fe Fe
K K Fe Fe Fe 0 3 o o o 1 4 o o o 2 2 + + o 2 2 o + o 2 2 + o o 3 4 + o o 