data_[Ca12Zn4N2]
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/m]
_cell_length_a [13.5921]
_cell_length_b [4.0578]
_cell_length_c [11.1366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0728]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca6Zn2N]
_chemical_formula_sum '[Ca12 Zn4 N2]'
_cell_volume [580.5062]
_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  4  0.0168  0.0000  0.7992  1
  Ca  Ca1  4  0.1463  0.5000  0.5596  1
  Ca  Ca2  4  0.1745  0.0000  0.0942  1
  Zn  Zn3  4  0.1822  0.5000  0.3094  1
  N  N4  2  0.0000  0.0000  0.0000  1
]