data_[Sr12Sc8N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Sc  1.3600  1.6000  0.8850
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [6.1876]
_cell_length_b [10.9948]
_cell_length_c [9.8829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Sr3Sc2N4]
_chemical_formula_sum '[Sr12 Sc8 N16]'
_cell_volume [672.3499]
_cell_formula_units_Z [4]
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  8  0.1157  0.1541  0.5863  1
  Sr  Sr1  4  0.2500  0.0000  0.9060  1
  Sc  Sc2  4  0.1587  0.2500  0.2500  1
  Sc  Sc3  4  0.2500  0.0000  0.2390  1
  N  N4  8  0.0031  0.0983  0.3398  1
  N  N5  8  0.1196  0.6442  0.3716  1
]