data_[Ca12P4Au2N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  P  2.1900  1.0000  0.5500
  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 [6.8309]
_cell_length_b [7.4392]
_cell_length_c [11.4695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.2825]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca6P2AuN]
_chemical_formula_sum '[Ca12 P4 Au2 N2]'
_cell_volume [498.1078]
_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  0.0661  0.5630  0.2246  1.0
  Ca  Ca1  4  0.2285  0.2137  0.0812  1.0
  Ca  Ca2  4  0.3550  0.6616  0.0622  1.0
  P  P3  4  0.3114  0.6022  0.7656  1.0
  Au  Au4  2  0.5000  0.0000  0.0000  1.0
  N  N5  2  0.0000  0.0000  0.5000  1.0
]