data_[Ca2Sc10Au12]
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
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.8458]
_cell_length_b [6.9138]
_cell_length_c [14.5521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaSc5Au6]
_chemical_formula_sum '[Ca2 Sc10 Au12]'
_cell_volume [487.5341]
_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  0.0000  1
  Sc  Sc1  4  0.0000  0.0000  0.3311  1
  Sc  Sc2  4  0.0000  0.5000  0.3382  1
  Sc  Sc3  2  0.0000  0.5000  0.0000  1
  Au  Au4  8  0.0000  0.2643  0.1750  1
  Au  Au5  4  0.0000  0.2285  0.5000  1
]