data_KFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82
_cell_length_b   6.82
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFe2
_chemical_formula_sum   'K3 Fe6'
_cell_volume   213.75
_cell_formula_units_Z   3
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  0.0  0.94  0.65  1.0
  K  K7  1  0.41  0.97  0.65  1.0
  K  K8  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.34  0.0  0.65  1.0
  Fe  Fe1  1  0.33  0.16  0.65  1.0
  Fe  Fe2  1  0.74  0.75  0.65  1.0
  Fe  Fe3  1  0.14  0.0  0.0  1.0
  Fe  Fe4  1  0.43  0.72  0.0  1.0
  Fe  Fe5  1  0.84  0.19  0.0  1.0

data_KFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.3
_cell_length_b   6.82
_cell_length_c   6.82
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFe2
_chemical_formula_sum   'K3 Fe6'
_cell_volume   213.75
_cell_formula_units_Z   3
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  0.0  0.0  1.0
  K  K1  1  0.65  -0.0  0.94  1.0
  K  K2  1  0.65  0.41  0.97  1.0
  Fe  Fe3  1  -0.0  0.43  0.72  1.0
  Fe  Fe4  1  -0.0  0.84  0.19  1.0
  Fe  Fe5  1  0.0  0.14  0.0  1.0
  Fe  Fe6  1  0.65  0.33  0.16  1.0
  Fe  Fe7  1  0.65  0.34  0.0  1.0
  Fe  Fe8  1  0.65  0.74  0.75  1.0

K K K Fe Fe Fe Fe Fe Fe