data_[Sr12Sn4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Sn  1.9600  1.4500  0.8300
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.7926]
_cell_length_b [7.5132]
_cell_length_c [8.0177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.7884]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sr3SnN]
_chemical_formula_sum '[Sr12 Sn4 N4]'
_cell_volume [608.9934]
_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  4  0.2421  0.7253  0.7510  1.0
  Sr  Sr1  4  0.3487  0.2526  0.4024  1.0
  Sr  Sr2  2  0.0380  0.0000  0.9008  1.0
  Sr  Sr3  2  0.0541  0.5000  0.2797  1.0
  Sn  Sn4  2  0.0455  0.0000  0.3147  1.0
  Sn  Sn5  2  0.0500  0.5000  0.8598  1.0
  N  N6  2  0.0355  0.5000  0.5707  1.0
  N  N7  2  0.3068  0.5000  0.5836  1.0
]