data_[Ba3Zr1P2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  P  2.1900  1.0000  0.5500
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.8746]
_cell_length_b [5.8746]
_cell_length_c [7.1207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3Zr(PN3)2]
_chemical_formula_sum '[Ba3 Zr1 P2 N6]'
_cell_volume [212.8155]
_cell_formula_units_Z [1]
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  2  0.3333  0.6667  0.3150  1.0
  Ba  Ba1  1  0.0000  0.0000  0.0000  1.0
  Zr  Zr2  1  0.0000  0.0000  0.5000  1.0
  P  P3  2  0.3333  0.6667  0.7459  1.0
  N  N4  6  0.1778  0.3556  0.6856  1.0
]