data_[Ca12Pd2Au4N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pd  2.2000  1.4000  0.8462
  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 [6.8530]
_cell_length_b [7.6086]
_cell_length_c [11.7513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca6PdAu2N]
_chemical_formula_sum '[Ca12 Pd2 Au4 N2]'
_cell_volume [518.0934]
_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  0.1064  0.0351  0.7311  1
  Ca  Ca1  4  0.2119  0.7107  0.5591  1
  Ca  Ca2  4  0.3494  0.1658  0.5510  1
  Pd  Pd3  2  0.5000  0.0000  0.0000  1
  Au  Au4  4  0.3005  0.0980  0.2554  1
  N  N5  2  0.0000  0.0000  0.5000  1
]