data_[Sr36P18N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  P  2.1900  1.0000  0.5500
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.5428]
_cell_length_b [12.5428]
_cell_length_c [14.0339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sr6P3N]
_chemical_formula_sum '[Sr36 P18 N6]'
_cell_volume [1912.0429]
_cell_formula_units_Z [6]
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  18  0.0289  0.8302  0.9020  1.0
  Sr  Sr1  18  0.0300  0.8456  0.3915  1.0
  P  P2  18  0.0472  0.7766  0.6942  1.0
  N  N3  3  0.0000  0.0000  0.0000  1.0
  N  N4  3  0.0000  0.0000  0.5000  1.0
]