data_KFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.26
_cell_length_b   7.26
_cell_length_c   3.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFe3
_chemical_formula_sum   'K2 Fe6'
_cell_volume   179.6
_cell_formula_units_Z   2
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  K6  1  0.63  0.1  0.95  1.0
  K  K7  1  0.0  0.19  0.98  1.0
  Fe  Fe0  1  0.52  0.65  0.95  1.0
  Fe  Fe1  1  0.48  0.65  0.95  1.0
  Fe  Fe2  1  0.0  0.28  0.95  1.0
  Fe  Fe3  1  0.11  0.64  0.98  1.0
  Fe  Fe4  1  0.15  0.64  0.98  1.0
  Fe  Fe5  1  0.63  0.01  0.98  1.0

data_KFe3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.93
_cell_length_b   7.26
_cell_length_c   7.26
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   KFe3
_chemical_formula_sum   'K2 Fe6'
_cell_volume   179.6
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.48  0.32  0.95  1.0
  Fe  Fe1  2  0.48  0.16  0.5  1.0
  Fe  Fe2  2  0.48  0.21  0.5  1.0
  Fe  Fe3  2  0.48  0.68  0.14  1.0

K K Fe Fe Fe Fe Fe Fe