data_[K2Ba14N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ba  0.8900  2.1500  1.4900
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [10.8768]
_cell_length_b [20.1125]
_cell_length_c [4.6005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [KBa7N2]
_chemical_formula_sum '[K2 Ba14 N4]'
_cell_volume [1006.3967]
_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
[
  K  K0  2  0.0000  0.0000  0.0000  1.0
  Ba  Ba1  8  0.2407  0.6338  0.5000  1.0
  Ba  Ba2  4  0.0000  0.2876  0.0000  1.0
  Ba  Ba3  2  0.0000  0.5000  0.5000  1.0
  N  N4  4  0.0000  0.3594  0.5000  1.0
]