data_KFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   7.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFe
_chemical_formula_sum   'K4 Fe4'
_cell_volume   212.46
_cell_formula_units_Z   4
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  K4  1  0.0  0.0  0.95  1.0
  K  K5  1  0.0  0.0  0.85  1.0
  K  K6  1  0.8  0.62  0.85  1.0
  K  K7  1  0.0  0.24  0.95  1.0
  Fe  Fe0  1  0.8  0.62  0.98  1.0
  Fe  Fe1  1  0.0  0.24  0.88  1.0
  Fe  Fe2  1  0.0  0.24  0.83  1.0
  Fe  Fe3  1  0.8  0.62  0.93  1.0

data_KFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   7.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFe
_chemical_formula_sum   'K4 Fe4'
_cell_volume   212.46
_cell_formula_units_Z   4
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  0.24  0.95  1.0
  K  K1  1  0.0  0.0  0.85  1.0
  K  K2  1  0.0  0.0  0.95  1.0
  K  K3  1  0.8  0.62  0.85  1.0
  Fe  Fe4  1  -0.0  0.24  0.83  1.0
  Fe  Fe5  1  -0.0  0.24  0.88  1.0
  Fe  Fe6  1  0.8  0.62  0.93  1.0
  Fe  Fe7  1  0.8  0.62  0.98  1.0

K K K K Fe Fe Fe Fe
K K K K Fe Fe Fe Fe 0 1 o o o 2 7 o o o 3 5 o o o 4 7 o o o 5 6 o o o 