data_[Ca3Tl36In21]
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 [R-3]
_cell_length_a [11.4875]
_cell_length_b [11.4875]
_cell_length_c [16.3029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CaTl12In7]
_chemical_formula_sum '[Ca3 Tl36 In21]'
_cell_volume [1863.1433]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1
  Tl  Tl1  18  0.0135  0.5263  0.3133  1
  Tl  Tl2  18  0.0281  0.5382  0.0987  1
  In  In3  18  0.0691  0.1845  0.8304  1
  In  In4  3  -0.0000  0.0000  0.5000  1
]