data_[Ca24Tl4Zn8]
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 [Immm]
_cell_length_a [9.9472]
_cell_length_b [10.5338]
_cell_length_c [10.9342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca6TlZn2]
_chemical_formula_sum '[Ca24 Tl4 Zn8]'
_cell_volume [1145.7025]
_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  0.0000  0.1948  0.2462  1.0
  Ca  Ca1  8  0.2029  0.5000  0.1699  1.0
  Ca  Ca2  8  0.2234  0.3174  0.5000  1.0
  Tl  Tl3  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl4  2  0.0000  0.0000  0.5000  1.0
  Zn  Zn5  4  0.0000  0.3500  0.0000  1.0
  Zn  Zn6  4  0.0000  0.5000  0.3811  1.0
]