data_[K1Be2Fe1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Be  1.5700  1.0500  0.5900
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.5739]
_cell_length_b [3.2328]
_cell_length_c [7.6893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [KBe2Fe]
_chemical_formula_sum '[K1 Be2 Fe1]'
_cell_volume [63.9808]
_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  0.7565  1
  Be  Be1  1  0.0000  0.0000  0.1106  1
  Be  Be2  1  0.5000  0.5000  0.2427  1
  Fe  Fe3  1  0.0000  0.0000  0.3903  1
]