data_[Ca2Ga10Au14]
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 [Imm2]
_cell_length_a [5.7978]
_cell_length_b [9.3711]
_cell_length_c [9.0101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CaGa5Au7]
_chemical_formula_sum '[Ca2 Ga10 Au14]'
_cell_volume [489.5365]
_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  0.0000  0.0000  0.0077  1.0
  Ga  Ga1  8  0.2429  0.2560  0.7472  1.0
  Ga  Ga2  2  0.0000  0.5000  0.2612  1.0
  Au  Au3  4  0.0000  0.3031  0.4852  1.0
  Au  Au4  4  0.0000  0.3329  0.0103  1.0
  Au  Au5  2  0.0000  0.0000  0.3387  1.0
  Au  Au6  2  0.0000  0.0000  0.6827  1.0
  Au  Au7  2  0.0000  0.5000  0.7301  1.0
]