data_[Ca8Zr2N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zr  1.3300  1.5500  0.8600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1558]
_cell_length_b [6.1567]
_cell_length_c [9.3445]
_cell_angle_alpha [84.4326]
_cell_angle_beta [70.7938]
_cell_angle_gamma [68.5310]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca4ZrN4]
_chemical_formula_sum '[Ca8 Zr2 N8]'
_cell_volume [311.1283]
_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  0.0501  0.7375  0.4254  1.0
  Ca  Ca1  2  0.1845  0.2718  0.1956  1.0
  Ca  Ca2  2  0.2379  0.7566  0.0059  1.0
  Ca  Ca3  2  0.4628  0.7515  0.5947  1.0
  Zr  Zr4  2  0.3926  0.2795  0.7655  1.0
  N  N5  2  0.1878  0.1567  0.9581  1.0
  N  N6  2  0.1970  0.4862  0.6201  1.0
  N  N7  2  0.3141  0.9867  0.3847  1.0
  N  N8  2  0.4234  0.5111  0.1983  1.0
]