data_[Ca12In36Ga6Ag6]
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
  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 [7.3775]
_cell_length_b [7.3775]
_cell_length_c [36.1726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2In6GaAg]
_chemical_formula_sum '[Ca12 In36 Ga6 Ag6]'
_cell_volume [1705.0145]
_cell_formula_units_Z [6]
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  0.1054  1
  Ca  Ca1  6  0.0000  0.0000  0.2839  1
  In  In2  18  0.0507  0.5253  0.2990  1
  In  In3  18  0.0642  0.5321  0.8679  1
  Ga  Ga4  6  0.0000  0.0000  0.4272  1
  Ag  Ag5  3  -0.0000  -0.0000  0.5000  1
  Ag  Ag6  3  0.0000  0.0000  0.0000  1
]