data_[Na4Ca2Tl16]
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 [8.8002]
_cell_length_b [16.1881]
_cell_length_c [6.2193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.6611]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2CaTl8]
_chemical_formula_sum '[Na4 Ca2 Tl16]'
_cell_volume [691.8297]
_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  0.0000  0.3166  0.0000  1.0
  Ca  Ca1  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl2  8  0.2256  0.1290  0.2816  1.0
  Tl  Tl3  4  0.0000  0.2063  0.5000  1.0
  Tl  Tl4  4  0.0647  0.5000  0.8216  1.0
]