data_[Cs4Ca4Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ca  1.0000  1.8000  1.1400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [16.3517]
_cell_length_b [4.5368]
_cell_length_c [7.2502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CsCaAu]
_chemical_formula_sum '[Cs4 Ca4 Au4]'
_cell_volume [537.8559]
_cell_formula_units_Z [4]
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
[
  Cs  Cs0  4  0.3521  0.0000  0.3329  1
  Ca  Ca1  4  0.1066  0.0000  0.7749  1
  Au  Au2  2  0.0000  0.0000  0.4301  1
  Au  Au3  2  0.5000  0.0000  0.6877  1
]