data_[Ca24Zn8In4]
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 [Immm]
_cell_length_a [9.9044]
_cell_length_b [10.4671]
_cell_length_c [10.9392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca6Zn2In]
_chemical_formula_sum '[Ca24 Zn8 In4]'
_cell_volume [1134.0727]
_cell_formula_units_Z [4]
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  0.0000  0.1929  0.2463  1.0
  Ca  Ca1  8  0.2006  0.5000  0.1685  1.0
  Ca  Ca2  8  0.2211  0.3169  0.5000  1.0
  Zn  Zn3  4  0.0000  0.3416  0.0000  1.0
  Zn  Zn4  4  0.0000  0.5000  0.3809  1.0
  In  In5  2  0.0000  0.0000  0.0000  1.0
  In  In6  2  0.0000  0.0000  0.5000  1.0
]