data_[Ca2Os1Au1N1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Os  2.2000  1.3000  0.6730
  Au  2.5400  1.3500  1.0700
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.0791]
_cell_length_b [5.0791]
_cell_length_c [3.7848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ca2OsAuN]
_chemical_formula_sum '[Ca2 Os1 Au1 N1]'
_cell_volume [97.6379]
_cell_formula_units_Z [1]
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  0.5000  0.0000  1.0
  Os  Os1  1  0.0000  0.0000  0.5000  1.0
  Au  Au2  1  0.5000  0.5000  0.5000  1.0
  N  N3  1  0.0000  0.0000  0.0000  1.0
]