data_[Ca4Zr4N4O4]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [7.8392]
_cell_length_b [6.6342]
_cell_length_c [4.6574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [CaZrNO]
_chemical_formula_sum '[Ca4 Zr4 N4 O4]'
_cell_volume [242.2145]
_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  4  0.1272  0.5815  0.7500  1
  Zr  Zr1  4  0.3831  0.0882  0.7500  1
  N  N2  4  0.3873  0.0856  0.2500  1
  O  O3  4  0.1399  0.5700  0.2500  1
]