data_[Be8Fe8]
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 [P2_12_12_1]
_cell_length_a [4.1807]
_cell_length_b [4.3501]
_cell_length_c [8.2638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BeFe]
_chemical_formula_sum '[Be8 Fe8]'
_cell_volume [150.2884]
_cell_formula_units_Z [8]
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  4  0.1351  0.3655  0.7792  1.0
  Be  Be1  4  0.1726  0.1122  0.5670  1.0
  Fe  Fe2  4  0.1309  0.1387  0.3014  1.0
  Fe  Fe3  4  0.1494  0.6086  0.5254  1.0
]