data_[Ca4Zn4In8]
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 [Amm2]
_cell_length_a [7.1849]
_cell_length_b [4.8456]
_cell_length_c [11.2625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CaZnIn2]
_chemical_formula_sum '[Ca4 Zn4 In8]'
_cell_volume [392.1063]
_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  2  0.0000  0.0000  0.5685  1
  Ca  Ca1  2  0.5000  0.0000  0.7529  1
  Zn  Zn2  4  0.1871  0.0000  0.2918  1
  In  In3  4  0.2927  0.0000  0.0570  1
  In  In4  2  0.0000  0.0000  0.8581  1
  In  In5  2  0.5000  0.0000  0.4518  1
]