data_[Ba4Be4N4O4]
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
  N  3.0400  0.6500  0.6300
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [5.3008]
_cell_length_b [7.6786]
_cell_length_c [6.1090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [BaBeNO]
_chemical_formula_sum '[Ba4 Be4 N4 O4]'
_cell_volume [248.6510]
_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
[
  Ba  Ba0  4  0.0220  0.3069  0.4558  1
  Be  Be1  4  0.0336  0.9030  0.4477  1
  N  N2  4  0.0243  0.6851  0.4567  1
  O  O3  4  0.2147  0.9985  0.9374  1
]