data_[Ca12Au6N2]
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 [P2_1/c]
_cell_length_a [6.9296]
_cell_length_b [7.6247]
_cell_length_c [11.9182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.3372]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca6Au3N]
_chemical_formula_sum '[Ca12 Au6 N2]'
_cell_volume [532.0478]
_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  4  0.0987  0.5376  0.7274  1.0
  Ca  Ca1  4  0.2118  0.2128  0.5614  1.0
  Ca  Ca2  4  0.3469  0.6627  0.5526  1.0
  Au  Au3  4  0.2986  0.5971  0.2566  1.0
  Au  Au4  2  0.5000  0.0000  0.5000  1.0
  N  N5  2  0.0000  0.0000  0.0000  1.0
]