data_[Ca2In8Au2]
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 [Pmma]
_cell_length_a [7.9662]
_cell_length_b [4.7401]
_cell_length_c [8.3514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [CaIn4Au]
_chemical_formula_sum '[Ca2 In8 Au2]'
_cell_volume [315.3523]
_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  0.2500  0.0000  0.3678  1.0
  In  In1  4  0.0535  0.5000  0.6771  1.0
  In  In2  2  0.0000  0.0000  0.0000  1.0
  In  In3  2  0.2500  0.5000  0.0675  1.0
  Au  Au4  2  0.2500  0.0000  0.7280  1.0
]