data_[Ca10Au4N4]
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 [14.8006]
_cell_length_b [4.4172]
_cell_length_c [7.0045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0870]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca5(AuN)2]
_chemical_formula_sum '[Ca10 Au4 N4]'
_cell_volume [456.1323]
_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  0.1256  0.0000  0.5973  1.0
  Ca  Ca1  4  0.1783  0.5000  0.0364  1.0
  Ca  Ca2  2  0.0000  0.0000  0.0000  1.0
  Au  Au3  4  0.0292  0.5000  0.3191  1.0
  N  N4  4  0.1577  0.0000  0.9106  1.0
]