data_[Ca16Au4N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Au  2.5400  1.3500  1.0700
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.2510]
_cell_length_b [7.4091]
_cell_length_c [6.4123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7669]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8Au2N3]
_chemical_formula_sum '[Ca16 Au4 N6]'
_cell_volume [641.0609]
_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
[
  Ca  Ca0  8  0.0972  0.2267  0.3895  1.0
  Ca  Ca1  4  0.0962  0.0000  0.8972  1.0
  Ca  Ca2  4  0.1044  0.5000  0.9573  1.0
  Au  Au3  4  0.2336  0.5000  0.6690  1.0
  N  N4  4  0.0000  0.2532  0.0000  1.0
  N  N5  2  0.0000  0.0000  0.5000  1.0
]