data_[Ba1Y1Fe1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.0387]
_cell_length_b [4.0387]
_cell_length_c [6.8606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [BaYFe]
_chemical_formula_sum '[Ba1 Y1 Fe1]'
_cell_volume [96.9091]
_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  0.0000  0.0000  0.0694  1
  Y  Y1  1  0.3333  0.6667  0.5728  1
  Fe  Fe2  1  0.6667  0.3333  0.3578  1
]