data_[Ca8Ag4N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ag  1.9300  1.6000  1.0867
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.8740]
_cell_length_b [4.7051]
_cell_length_c [10.9169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca2AgN]
_chemical_formula_sum '[Ca8 Ag4 N4]'
_cell_volume [353.0848]
_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  0.1079  0.2500  0.7236  1
  Ca  Ca1  4  0.1209  0.2500  0.0618  1
  Ag  Ag2  4  0.1114  0.2500  0.4388  1
  N  N3  4  0.0972  0.7500  0.1101  1
]