data_[Sr2S12N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6144]
_cell_length_b [6.4262]
_cell_length_c [5.9506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7622]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr(S3N)2]
_chemical_formula_sum '[Sr2 S12 N4]'
_cell_volume [451.0463]
_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  0.0000  0.0000  0.0000  1
  S  S1  8  0.2394  0.3391  0.7292  1
  S  S2  4  0.0000  0.1549  0.5000  1
  N  N3  4  0.2112  0.0000  0.0168  1
]