data_[Sr6Al2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Al  1.6100  1.2500  0.6750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.3430]
_cell_length_b [3.7273]
_cell_length_c [18.3901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sr3AlN3]
_chemical_formula_sum '[Sr6 Al2 N6]'
_cell_volume [914.6005]
_cell_formula_units_Z [2]
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
[
  Sr  Sr0  2  0.1063  0.0000  0.4032  1
  Sr  Sr1  2  0.1881  0.0000  0.5876  1
  Sr  Sr2  2  0.4267  0.0000  0.5342  1
  Al  Al3  2  0.2593  0.5000  0.4737  1
  N  N4  2  0.1123  0.5000  0.4888  1
  N  N5  2  0.2811  0.0000  0.4419  1
  N  N6  2  0.3140  0.5000  0.5705  1
]