data_[Na10Ca4Tl24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.4437]
_cell_length_b [11.2468]
_cell_length_c [6.0703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0232]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na5(CaTl6)2]
_chemical_formula_sum '[Na10 Ca4 Tl24]'
_cell_volume [1155.4032]
_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
[
  Na  Na0  4  0.1620  0.5000  0.8738  1.0
  Na  Na1  4  0.2185  0.0000  0.5672  1.0
  Na  Na2  2  0.0000  0.0000  0.5000  1.0
  Ca  Ca3  4  0.0000  0.2499  0.0000  1.0
  Tl  Tl4  8  0.1013  0.2473  0.6022  1.0
  Tl  Tl5  8  0.2013  0.2441  0.2006  1.0
  Tl  Tl6  4  0.0584  0.5000  0.3068  1.0
  Tl  Tl7  4  0.1069  0.0000  0.0302  1.0
]