data_[Be4Cr4Fe4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Cr  1.6600  1.4000  0.9400
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [3.0011]
_cell_length_b [3.7367]
_cell_length_c [11.0067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [BeCrFe]
_chemical_formula_sum '[Be4 Cr4 Fe4]'
_cell_volume [123.4320]
_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  4  0.0000  0.0000  0.9968  1
  Cr  Cr1  4  0.0000  0.0000  0.6613  1
  Fe  Fe2  4  0.0000  0.0000  0.3419  1
]