data_[Ca12Sn4N4]
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 [C2/m]
_cell_length_a [11.3515]
_cell_length_b [7.4947]
_cell_length_c [6.2119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4035]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3SnN]
_chemical_formula_sum '[Ca12 Sn4 N4]'
_cell_volume [511.8732]
_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
[
  Ca  Ca0  8  0.0828  0.2931  0.7899  1.0
  Ca  Ca1  4  0.1629  0.5000  0.3187  1.0
  Sn  Sn2  4  0.1393  0.0000  0.1975  1.0
  N  N3  2  0.0000  0.5000  0.0000  1.0
  N  N4  2  0.0000  0.5000  0.5000  1.0
]