data_[Ca8Tl2Au2N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  Au  2.5400  1.3500  1.0700
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.0020]
_cell_length_b [3.5209]
_cell_length_c [19.3214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ca4TlAuN2]
_chemical_formula_sum '[Ca8 Tl2 Au2 N4]'
_cell_volume [340.2836]
_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  2  0.0000  0.0000  0.7164  1
  Ca  Ca1  2  0.0000  0.0000  0.8848  1
  Ca  Ca2  2  0.5000  0.0000  0.1138  1
  Ca  Ca3  2  0.5000  0.0000  0.2820  1
  Tl  Tl4  2  0.5000  0.0000  0.4634  1
  Au  Au5  2  0.0000  0.0000  0.5398  1
  N  N6  2  0.0000  0.0000  0.3028  1
  N  N7  2  0.5000  0.0000  0.6970  1
]