data_[Ca12Zn3In3Ag6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
  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 [5.2972]
_cell_length_b [5.2972]
_cell_length_c [26.0357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca4ZnInAg2]
_chemical_formula_sum '[Ca12 Zn3 In3 Ag6]'
_cell_volume [632.6889]
_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  0.1268  1.0
  Ca  Ca1  6  0.0000  0.0000  0.3771  1.0
  Zn  Zn2  3  -0.0000  -0.0000  0.5000  1.0
  In  In3  3  0.0000  0.0000  0.0000  1.0
  Ag  Ag4  6  0.0000  0.0000  0.2515  1.0
]