data_[La3Mo3N9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Mo  2.1600  1.4500  0.7750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.7054]
_cell_length_b [5.7054]
_cell_length_c [7.1387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LaMoN3]
_chemical_formula_sum '[La3 Mo3 N9]'
_cell_volume [201.2421]
_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  0.9600  1.0
  Mo  Mo1  3  0.0000  0.0000  0.4557  1.0
  N  N2  9  0.0055  0.5028  0.9030  1.0
]