data_[Ca8Tl4Cu8]
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 [C2/c]
_cell_length_a [9.9829]
_cell_length_b [5.6845]
_cell_length_c [8.2518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2169]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca2TlCu2]
_chemical_formula_sum '[Ca8 Tl4 Cu8]'
_cell_volume [453.9335]
_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  0.1488  0.3490  0.1482  1.0
  Tl  Tl1  4  0.0000  0.1620  0.7500  1.0
  Cu  Cu2  8  0.1426  0.1467  0.4986  1.0
]