data_[Ca12Zn12In8]
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 [Pnma]
_cell_length_a [8.6510]
_cell_length_b [15.4423]
_cell_length_c [6.1713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca3Zn3In2]
_chemical_formula_sum '[Ca12 Zn12 In8]'
_cell_volume [824.4239]
_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  0.0490  0.6092  0.6285  1
  Ca  Ca1  4  0.1946  0.7500  0.1134  1
  Zn  Zn2  8  0.2037  0.5396  0.0998  1
  Zn  Zn3  4  0.1649  0.2500  0.1367  1
  In  In4  8  0.0903  0.1037  0.8781  1
]