data_[Ca16Zn4N4]
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 [C2/c]
_cell_length_a [8.7489]
_cell_length_b [14.3989]
_cell_length_c [6.3537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5969]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca4ZnN]
_chemical_formula_sum '[Ca16 Zn4 N4]'
_cell_volume [658.8635]
_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  0.1362  0.1969  0.6485  1.0
  Ca  Ca1  8  0.2209  0.0399  0.1872  1.0
  Zn  Zn2  4  0.0000  0.3724  0.2500  1.0
  N  N3  4  0.0000  0.0756  0.7500  1.0
]