data_[Ca6In8Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.3958]
_cell_length_b [4.8140]
_cell_length_c [9.3202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5388]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3(In2Au)2]
_chemical_formula_sum '[Ca6 In8 Au4]'
_cell_volume [461.3407]
_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  4  0.1837  0.5000  0.6392  1
  Ca  Ca1  2  0.0000  0.0000  0.0000  1
  In  In2  4  0.0190  0.0000  0.3562  1
  In  In3  4  0.2351  0.5000  0.0790  1
  Au  Au4  4  0.0953  0.5000  0.2653  1
]