data_[Ca4Sn4N4]
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 [Cm]
_cell_length_a [12.0302]
_cell_length_b [3.3754]
_cell_length_c [5.9383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0638]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaSnN]
_chemical_formula_sum '[Ca4 Sn4 N4]'
_cell_volume [238.1243]
_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  2  0.0732  0.0000  0.9309  1.0
  Ca  Ca1  2  0.3468  0.5000  0.2548  1.0
  Sn  Sn2  2  0.1014  0.5000  0.4054  1.0
  Sn  Sn3  2  0.3368  0.0000  0.7709  1.0
  N  N4  2  0.1976  0.0000  0.2861  1.0
  N  N5  2  0.4685  0.0000  0.0905  1.0
]