data_[Ca8Tl8In4]
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 [P4/mnc]
_cell_length_a [8.5444]
_cell_length_b [8.5444]
_cell_length_c [8.2755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Ca2Tl2In]
_chemical_formula_sum '[Ca8 Tl8 In4]'
_cell_volume [604.1687]
_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  0.1636  0.3273  0.0000  1.0
  Tl  Tl1  8  0.1327  0.6327  0.2500  1.0
  In  In2  4  0.0000  0.0000  0.2997  1.0
]