data_[Be6Fe10]
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 [Cmmm]
_cell_length_a [6.3281]
_cell_length_b [7.3492]
_cell_length_c [3.5094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Be3Fe5]
_chemical_formula_sum '[Be6 Fe10]'
_cell_volume [163.2117]
_cell_formula_units_Z [2]
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  0.0000  0.2351  0.5000  1.0
  Be  Be1  2  0.0000  0.5000  0.0000  1.0
  Fe  Fe2  4  0.2282  0.5000  0.5000  1.0
  Fe  Fe3  4  0.2500  0.2500  0.0000  1.0
  Fe  Fe4  2  0.0000  0.0000  0.0000  1.0
]