data_[Ca24Zn10In2]
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 [10.0765]
_cell_length_b [10.2345]
_cell_length_c [10.8781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca12Zn5In]
_chemical_formula_sum '[Ca24 Zn10 In2]'
_cell_volume [1121.8359]
_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  8  0.0000  0.1945  0.2427  1
  Ca  Ca1  8  0.2065  0.5000  0.1717  1
  Ca  Ca2  8  0.2230  0.3168  0.5000  1
  Zn  Zn3  4  0.0000  0.3586  0.0000  1
  Zn  Zn4  4  0.0000  0.5000  0.3797  1
  Zn  Zn5  2  0.0000  0.0000  0.0000  1
  In  In6  2  0.0000  0.0000  0.5000  1
]