data_[Ca22Zn8In18]
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 [Cmmm]
_cell_length_a [14.9860]
_cell_length_b [22.4896]
_cell_length_c [3.8289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ca11Zn4In9]
_chemical_formula_sum '[Ca22 Zn8 In18]'
_cell_volume [1290.4482]
_cell_formula_units_Z [2]
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  8  0.2370  0.1736  0.0000  1
  Ca  Ca1  4  0.0000  0.1624  0.0000  1
  Ca  Ca2  4  0.0000  0.3707  0.0000  1
  Ca  Ca3  4  0.1992  0.5000  0.0000  1
  Ca  Ca4  2  0.0000  0.0000  0.0000  1
  Zn  Zn5  8  0.1518  0.3997  0.5000  1
  In  In6  8  0.1033  0.2669  0.5000  1
  In  In7  8  0.1454  0.0709  0.5000  1
  In  In8  2  0.0000  0.5000  0.5000  1
]