data_[Ca12Al2Tl6]
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 [P2_1/m]
_cell_length_a [9.4714]
_cell_length_b [5.5324]
_cell_length_c [12.1969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2033]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca6AlTl3]
_chemical_formula_sum '[Ca12 Al2 Tl6]'
_cell_volume [603.5497]
_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  2  0.1005  0.7500  0.8790  1
  Ca  Ca1  2  0.1398  0.7500  0.1771  1
  Ca  Ca2  2  0.1482  0.2500  0.6762  1
  Ca  Ca3  2  0.2338  0.7500  0.5002  1
  Ca  Ca4  2  0.3515  0.2500  0.3288  1
  Ca  Ca5  2  0.4775  0.7500  0.0890  1
  Al  Al6  2  0.0539  0.2500  0.3871  1
  Tl  Tl7  2  0.2255  0.2500  0.0303  1
  Tl  Tl8  2  0.3774  0.7500  0.7833  1
  Tl  Tl9  2  0.4618  0.2500  0.6189  1
]