data_[Ca24Tl4Cu8]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.8160]
_cell_length_b [10.1041]
_cell_length_c [10.9318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca6TlCu2]
_chemical_formula_sum '[Ca24 Tl4 Cu8]'
_cell_volume [1084.2365]
_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  0.1978  0.2390  1
  Ca  Ca1  8  0.1996  0.5000  0.1747  1
  Ca  Ca2  8  0.2149  0.3150  0.5000  1
  Tl  Tl3  2  0.0000  0.0000  0.0000  1
  Tl  Tl4  2  0.0000  0.0000  0.5000  1
  Cu  Cu5  4  0.0000  0.3693  0.0000  1
  Cu  Cu6  4  0.0000  0.5000  0.3855  1
]