data_[K1Al1Fe2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Al  1.6100  1.2500  0.6750
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [2.8417]
_cell_length_b [4.3355]
_cell_length_c [7.0123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2072]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [KAlFe2]
_chemical_formula_sum '[K1 Al1 Fe2]'
_cell_volume [85.7107]
_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  0.5000  0.5000  0.0000  1
  Al  Al1  1  0.0000  0.5000  0.5000  1
  Fe  Fe2  2  0.2473  0.0000  0.3690  1
]