data_[Ca1Sc1Ga2Au5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  Ga  1.8100  1.3000  0.7600
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.3988]
_cell_length_b [4.3988]
_cell_length_c [9.2277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaScGa2Au5]
_chemical_formula_sum '[Ca1 Sc1 Ga2 Au5]'
_cell_volume [178.5481]
_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  1  0.0000  0.0000  0.5000  1
  Sc  Sc1  1  0.0000  0.0000  0.0000  1
  Ga  Ga2  2  0.5000  0.5000  0.1285  1
  Au  Au3  4  0.0000  0.5000  0.2688  1
  Au  Au4  1  0.5000  0.5000  0.5000  1
]