data_[Ca18In18Ag18]
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
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.0649]
_cell_length_b [6.0649]
_cell_length_c [42.3488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaInAg]
_chemical_formula_sum '[Ca18 In18 Ag18]'
_cell_volume [1349.0247]
_cell_formula_units_Z [18]
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  0.0433  1.0
  Ca  Ca1  6  0.0000  0.0000  0.1791  1.0
  Ca  Ca2  6  0.0000  0.0000  0.2628  1.0
  In  In3  9  0.0000  0.5000  0.0000  1.0
  In  In4  6  0.0000  0.0000  0.3943  1.0
  In  In5  3  -0.0000  -0.0000  0.5000  1.0
  Ag  Ag6  18  0.0162  0.5081  0.7798  1.0
]