data_[Ca16Zn4In4]
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 [C2/c]
_cell_length_a [9.4789]
_cell_length_b [14.3481]
_cell_length_c [6.0074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8987]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca4ZnIn]
_chemical_formula_sum '[Ca16 Zn4 In4]'
_cell_volume [768.2518]
_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  0.1187  0.1760  0.5646  1
  Ca  Ca1  8  0.1971  0.4256  0.8443  1
  Zn  Zn2  4  0.0000  0.0005  0.7500  1
  In  In3  4  0.0000  0.3694  0.2500  1
]