data_[Ca4Ga12Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.1930]
_cell_length_b [4.3608]
_cell_length_c [7.9837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3516]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaGa3Au2]
_chemical_formula_sum '[Ca4 Ga12 Au8]'
_cell_volume [491.3930]
_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  4  0.1290  0.0000  0.1118  1.0
  Ga  Ga1  4  0.0205  0.0000  0.3697  1.0
  Ga  Ga2  4  0.1661  0.5000  0.8569  1.0
  Ga  Ga3  4  0.1794  0.5000  0.4740  1.0
  Au  Au4  4  0.0054  0.5000  0.1840  1.0
  Au  Au5  4  0.2044  0.0000  0.7098  1.0
]