data_[Ba1Be2Fe1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Be  1.5700  1.0500  0.5900
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.1322]
_cell_length_b [3.1322]
_cell_length_c [6.9386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [BaBe2Fe]
_chemical_formula_sum '[Ba1 Be2 Fe1]'
_cell_volume [68.0709]
_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
[
  Ba  Ba0  1  0.5000  0.5000  0.7337  1
  Be  Be1  1  0.0000  0.0000  0.0979  1
  Be  Be2  1  0.5000  0.5000  0.2867  1
  Fe  Fe3  1  0.0000  0.0000  0.3817  1
]