data_[La3Zr9P12N36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Zr  1.3300  1.5500  0.8600
  P  2.1900  1.0000  0.5500
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [10.7030]
_cell_length_b [10.7030]
_cell_length_c [8.3335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [LaZr3(PN3)4]
_chemical_formula_sum '[La3 Zr9 P12 N36]'
_cell_volume [826.7401]
_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  3  0.0000  0.0000  0.0000  1.0
  Zr  Zr1  9  0.0000  0.5520  0.0000  1.0
  P  P2  9  0.0000  0.4463  0.5000  1.0
  P  P3  3  0.0000  0.0000  0.5000  1.0
  N  N4  18  0.0305  0.2141  0.1836  1.0
  N  N5  9  0.0000  0.5935  0.5000  1.0
  N  N6  9  0.0000  0.8530  0.5000  1.0
]