data_[La2Ti2Be2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ti  1.5400  1.4000  0.8517
  Be  1.5700  1.0500  0.5900
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.8108]
_cell_length_b [3.1716]
_cell_length_c [6.8995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3524]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LaTiBeN3]
_chemical_formula_sum '[La2 Ti2 Be2 N6]'
_cell_volume [142.2534]
_cell_formula_units_Z [2]
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
[
  La  La0  2  0.2085  0.2500  0.2386  1.0
  Ti  Ti1  2  0.3314  0.7500  0.8491  1.0
  Be  Be2  2  0.0871  0.2500  0.6037  1.0
  N  N3  2  0.1326  0.2500  0.8607  1.0
  N  N4  2  0.1748  0.7500  0.5333  1.0
  N  N5  2  0.4539  0.7500  0.1578  1.0
]