data_[Ca4Tl24In12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.8074]
_cell_length_b [19.1856]
_cell_length_c [6.4240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca(Tl2In)3]
_chemical_formula_sum '[Ca4 Tl24 In12]'
_cell_volume [1208.7461]
_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  4  0.0000  0.1533  0.5313  1.0
  Tl  Tl1  8  0.1738  0.2718  0.8351  1.0
  Tl  Tl2  8  0.1924  0.4327  0.0428  1.0
  Tl  Tl3  4  0.0000  0.0019  0.2727  1.0
  Tl  Tl4  4  0.0000  0.3052  0.2951  1.0
  In  In5  8  0.1861  0.1161  0.0268  1.0
  In  In6  4  0.0000  0.4398  0.5769  1.0
]