data_[Ca8Tl4In8]
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 [C2/m]
_cell_length_a [11.8205]
_cell_length_b [4.8585]
_cell_length_c [11.6612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2797]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2TlIn2]
_chemical_formula_sum '[Ca8 Tl4 In8]'
_cell_volume [600.4775]
_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  0.0046  0.0000  0.3234  1.0
  Ca  Ca1  4  0.1811  0.0000  0.1038  1.0
  Tl  Tl2  4  0.2160  0.5000  0.3248  1.0
  In  In3  4  0.0408  0.5000  0.8952  1.0
  In  In4  4  0.1394  0.5000  0.5508  1.0
]