data_[K1Ca1Si2Au5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ca  1.0000  1.8000  1.1400
  Si  1.9000  1.1000  0.5400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.7429]
_cell_length_b [4.7429]
_cell_length_c [9.9684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KCaSi2Au5]
_chemical_formula_sum '[K1 Ca1 Si2 Au5]'
_cell_volume [224.2445]
_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
[
  K  K0  1  0.0000  0.0000  0.5000  1.0
  Ca  Ca1  1  0.0000  0.0000  0.0000  1.0
  Si  Si2  2  0.5000  0.5000  0.2563  1.0
  Au  Au3  4  0.0000  0.5000  0.1953  1.0
  Au  Au4  1  0.5000  0.5000  0.5000  1.0
]