data_[Be24Fe4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.7473]
_cell_length_b [4.0943]
_cell_length_c [8.1747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Be6Fe]
_chemical_formula_sum '[Be24 Fe4]'
_cell_volume [225.8312]
_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
[
  Be  Be0  8  0.0544  0.5064  0.3037  1
  Be  Be1  4  0.0435  0.2500  0.0788  1
  Be  Be2  4  0.0971  0.7500  0.5173  1
  Be  Be3  4  0.1601  0.2500  0.8490  1
  Be  Be4  4  0.2013  0.7500  0.7489  1
  Fe  Fe5  4  0.2381  0.2500  0.5737  1
]