data_[Ba12Ag2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ag  1.9300  1.6000  1.0867
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.2353]
_cell_length_b [4.0009]
_cell_length_c [14.7666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0159]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba6AgN3]
_chemical_formula_sum '[Ba12 Ag2 N6]'
_cell_volume [687.4119]
_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
[
  Ba  Ba0  2  0.0336  0.2500  0.7777  1.0
  Ba  Ba1  2  0.1308  0.7500  0.0700  1.0
  Ba  Ba2  2  0.1954  0.7500  0.6096  1.0
  Ba  Ba3  2  0.3282  0.7500  0.8807  1.0
  Ba  Ba4  2  0.3604  0.2500  0.4430  1.0
  Ba  Ba5  2  0.4729  0.2500  0.7122  1.0
  Ag  Ag6  2  0.3791  0.2500  0.0895  1.0
  N  N7  2  0.0153  0.7500  0.8888  1.0
  N  N8  2  0.2623  0.2500  0.7422  1.0
  N  N9  2  0.4122  0.7500  0.5730  1.0
]