data_[Ca6Zn45In6]
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
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.2817]
_cell_length_b [9.2817]
_cell_length_c [13.4222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2Zn15In2]
_chemical_formula_sum '[Ca6 Zn45 In6]'
_cell_volume [1001.4094]
_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  0.3429  1
  Zn  Zn1  18  0.0000  0.3098  0.0000  1
  Zn  Zn2  18  0.0171  0.5086  0.1554  1
  Zn  Zn3  9  0.0000  0.5000  0.5000  1
  In  In4  6  0.0000  0.0000  0.1054  1
]