data_[Ca16Tl2Zn4]
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
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.4217]
_cell_length_b [14.1526]
_cell_length_c [5.7630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7979]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8TlZn2]
_chemical_formula_sum '[Ca16 Tl2 Zn4]'
_cell_volume [739.4179]
_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
[
  Ca  Ca0  8  0.1961  0.1279  0.0875  1
  Ca  Ca1  4  0.0000  0.2363  0.5000  1
  Ca  Ca2  4  0.1255  0.5000  0.3097  1
  Tl  Tl3  2  0.0000  0.0000  0.5000  1
  Zn  Zn4  4  0.0000  0.3168  0.0000  1
]