data_[La2Si4N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Si  1.9000  1.1000  0.5400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2884]
_cell_length_b [6.4327]
_cell_length_c [6.5067]
_cell_angle_alpha [75.9385]
_cell_angle_beta [70.4914]
_cell_angle_gamma [76.1058]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LaSi2N3]
_chemical_formula_sum '[La2 Si4 N6]'
_cell_volume [199.3071]
_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  0.2619  0.3224  0.2767  1
  Si  Si1  2  0.1010  0.8313  0.1194  1
  Si  Si2  2  0.3968  0.1680  0.7995  1
  N  N3  2  0.0801  0.1194  0.0863  1
  N  N4  2  0.1308  0.3250  0.6821  1
  N  N5  2  0.4205  0.6848  0.1201  1
]