data_[Ta2Be1Fe1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Be  1.5700  1.0500  0.5900
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.9412]
_cell_length_b [2.9412]
_cell_length_c [6.4299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ta2BeFe]
_chemical_formula_sum '[Ta2 Be1 Fe1]'
_cell_volume [55.6221]
_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
[
  Ta  Ta0  1  0.0000  0.0000  0.9526  1
  Ta  Ta1  1  0.5000  0.5000  0.2866  1
  Be  Be2  1  0.0000  0.0000  0.5472  1
  Fe  Fe3  1  0.5000  0.5000  0.7136  1
]