data_[La21I36N3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  I  2.6600  1.4000  1.2733
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [16.0345]
_cell_length_b [16.0345]
_cell_length_c [10.7555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [La7I12N]
_chemical_formula_sum '[La21 I36 N3]'
_cell_volume [2394.8268]
_cell_formula_units_Z [3]
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  18  0.0412  0.1503  0.8596  1
  La  La1  3  0.0000  0.0000  0.5000  1
  I  I2  18  0.0210  0.5860  0.6633  1
  I  I3  18  0.0521  0.1882  0.3362  1
  N  N4  3  0.0000  0.0000  0.0000  1
]