data_[Ca4Zr8Ti4N16]
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
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.4600]
_cell_length_b [6.5402]
_cell_length_c [9.1663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CaZr2TiN4]
_chemical_formula_sum '[Ca4 Zr8 Ti4 N16]'
_cell_volume [387.2748]
_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  0.2500  0.2500  0.2500  1.0
  Zr  Zr1  4  0.0000  0.0000  0.5000  1.0
  Zr  Zr2  4  0.2500  0.2500  0.7500  1.0
  Ti  Ti3  4  0.0000  0.0000  0.0000  1.0
  N  N4  8  0.0000  0.0155  0.7537  1.0
  N  N5  8  0.2423  0.2500  0.9946  1.0
]