data_[Ca3Ga1Si2Au6]
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
  Si  1.9000  1.1000  0.5400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.3764]
_cell_length_b [6.3764]
_cell_length_c [7.8950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca3Ga(SiAu3)2]
_chemical_formula_sum '[Ca3 Ga1 Si2 Au6]'
_cell_volume [277.9912]
_cell_formula_units_Z [1]
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  0.3333  0.6667  0.6722  1
  Ca  Ca1  1  0.0000  0.0000  0.0000  1
  Ga  Ga2  1  0.0000  0.0000  0.5000  1
  Si  Si3  2  0.3333  0.6667  0.0652  1
  Au  Au4  6  0.1787  0.3573  0.2951  1
]