data_[Ca2Zn2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.4570]
_cell_length_b [5.6884]
_cell_length_c [6.9401]
_cell_angle_alpha [91.1786]
_cell_angle_beta [99.5399]
_cell_angle_gamma [90.5818]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaZnN3]
_chemical_formula_sum '[Ca2 Zn2 N6]'
_cell_volume [134.5463]
_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  0.3262  0.4319  0.2116  1.0
  Zn  Zn1  2  0.2151  0.0958  0.8821  1.0
  N  N2  2  0.1025  0.2761  0.5930  1.0
  N  N3  2  0.1723  0.7351  0.5331  1.0
  N  N4  2  0.2411  0.7570  0.9926  1.0
]