data_[Ca8Sn2N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1226]
_cell_length_b [6.1371]
_cell_length_c [9.2298]
_cell_angle_alpha [71.4647]
_cell_angle_beta [85.3688]
_cell_angle_gamma [68.6646]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca4SnN4]
_chemical_formula_sum '[Ca8 Sn2 N8]'
_cell_volume [306.0495]
_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
[
  Ca  Ca0  2  0.2481  0.7589  0.9946  1.0
  Ca  Ca1  2  0.2493  0.5364  0.4069  1.0
  Ca  Ca2  2  0.2618  0.9467  0.5750  1.0
  Ca  Ca3  2  0.2691  0.1851  0.1950  1.0
  Sn  Sn4  2  0.2806  0.3955  0.7632  1.0
  N  N5  2  0.0081  0.6957  0.6115  1.0
  N  N6  2  0.1503  0.1898  0.9486  1.0
  N  N7  2  0.4929  0.5863  0.8022  1.0
  N  N8  2  0.4979  0.1978  0.6177  1.0
]