data_[Ca16Al2Tl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.8751]
_cell_length_b [5.4914]
_cell_length_c [7.6017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9657]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8AlTl2]
_chemical_formula_sum '[Ca16 Al2 Tl4]'
_cell_volume [735.7535]
_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  4  0.0248  0.0000  0.7868  1.0
  Ca  Ca1  4  0.0976  0.5000  0.4443  1.0
  Ca  Ca2  4  0.1650  0.5000  0.9521  1.0
  Ca  Ca3  4  0.1972  0.0000  0.2917  1.0
  Al  Al4  2  0.0000  0.5000  0.0000  1.0
  Tl  Tl5  4  0.1788  0.0000  0.6919  1.0
]