data_[Ba4Ca4Zr4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [C2/c]
_cell_length_a [6.0696]
_cell_length_b [12.0309]
_cell_length_c [5.9491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5091]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaCaZrN3]
_chemical_formula_sum '[Ba4 Ca4 Zr4 N12]'
_cell_volume [428.4506]
_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
[
  Ba  Ba0  4  0.0000  0.2531  0.7500  1
  Ca  Ca1  4  0.0000  0.4306  0.2500  1
  Zr  Zr2  4  0.0000  0.0553  0.2500  1
  N  N3  8  0.2285  0.0378  0.9961  1
  N  N4  4  0.0000  0.2305  0.2500  1
]