data_[Ca16In4Au4]
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/c]
_cell_length_a [9.4529]
_cell_length_b [14.2172]
_cell_length_c [6.3898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5575]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca4InAu]
_chemical_formula_sum '[Ca16 In4 Au4]'
_cell_volume [781.0645]
_cell_formula_units_Z [4]
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  8  0.1185  0.1750  0.0722  1.0
  Ca  Ca1  8  0.2064  0.4305  0.3220  1.0
  In  In2  4  0.0000  0.3693  0.7500  1.0
  Au  Au3  4  0.0000  0.0017  0.2500  1.0
]