data_[La8C8N20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [15.5781]
_cell_length_b [5.3217]
_cell_length_c [5.8056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [La2C2N5]
_chemical_formula_sum '[La8 C8 N20]'
_cell_volume [481.2983]
_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
[
  La  La0  8  0.1302  0.5206  0.9865  1.0
  C  C1  4  0.0000  0.0000  0.1418  1.0
  C  C2  4  0.2500  0.0118  0.9745  1.0
  N  N3  8  0.0093  0.7293  0.6620  1.0
  N  N4  8  0.1743  0.0883  0.0627  1.0
  N  N5  4  0.2500  0.6547  0.2973  1.0
]