data_[Al1Si1C1N1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Si  1.9000  1.1000  0.5400
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.1095]
_cell_length_b [3.1095]
_cell_length_c [5.0558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [AlSiCN]
_chemical_formula_sum '[Al1 Si1 C1 N1]'
_cell_volume [42.3357]
_cell_formula_units_Z [1]
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
[
  Al  Al0  1  0.3333  0.6667  0.4928  1.0
  Si  Si1  1  0.6667  0.3333  0.0027  1.0
  C  C2  1  0.3333  0.6667  0.8914  1.0
  N  N3  1  0.6667  0.3333  0.3631  1.0
]