data_[Ca6Ga6Ag45]
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
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.6120]
_cell_length_b [9.6120]
_cell_length_c [14.4284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2Ga2Ag15]
_chemical_formula_sum '[Ca6 Ga6 Ag45]'
_cell_volume [1154.4414]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.3385  1.0
  Ga  Ga1  6  0.0000  0.0000  0.0911  1.0
  Ag  Ag2  18  0.0000  0.3129  0.0000  1.0
  Ag  Ag3  18  0.0005  0.5002  0.1568  1.0
  Ag  Ag4  9  0.0000  0.5000  0.5000  1.0
]