data_[La6Ti2N8]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.7211]
_cell_length_b [6.8903]
_cell_length_c [5.6666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [La3TiN4]
_chemical_formula_sum '[La6 Ti2 N8]'
_cell_volume [301.4691]
_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  4  0.2492  0.6650  0.0288  1.0
  La  La1  2  0.0000  0.8578  0.5282  1.0
  Ti  Ti2  2  0.0000  0.1722  0.0099  1.0
  N  N3  4  0.2177  0.3099  0.0861  1.0
  N  N4  2  0.0000  0.1757  0.6707  1.0
  N  N5  2  0.0000  0.8871  0.0768  1.0
]