data_[Ca6Zn6In16]
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 [4.7771]
_cell_length_b [10.9465]
_cell_length_c [13.1587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca3Zn3In8]
_chemical_formula_sum '[Ca6 Zn6 In16]'
_cell_volume [688.1069]
_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  4  0.0000  0.0000  0.2138  1
  Ca  Ca1  2  0.0000  0.0000  0.5000  1
  Zn  Zn2  4  0.0000  0.1319  0.0000  1
  Zn  Zn3  2  0.0000  0.5000  0.5000  1
  In  In4  8  0.0000  0.2970  0.3608  1
  In  In5  8  0.0000  0.3604  0.1315  1
]