data_[Ca6Ce2Zr4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ce  1.1200  1.8500  1.0800
  Zr  1.3300  1.5500  0.8600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.0316]
_cell_length_b [3.4103]
_cell_length_c [6.9196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9245]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3CeZr2N6]
_chemical_formula_sum '[Ca6 Ce2 Zr4 N12]'
_cell_volume [344.2850]
_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  0.1694  0.0000  0.8320  1.0
  Ca  Ca1  2  0.0000  0.5000  0.5000  1.0
  Ce  Ce2  2  0.0000  0.5000  0.0000  1.0
  Zr  Zr3  4  0.1692  0.0000  0.3396  1.0
  N  N4  4  0.0131  0.0000  0.2444  1.0
  N  N5  4  0.1641  0.5000  0.1131  1.0
  N  N6  4  0.1753  0.5000  0.5685  1.0
]