data_[Ba4Ca12Tl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.1094]
_cell_length_b [10.5046]
_cell_length_c [17.0419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaCa3Tl2]
_chemical_formula_sum '[Ba4 Ca12 Tl8]'
_cell_volume [914.6704]
_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
[
  Ba  Ba0  4  0.0000  0.0000  0.1274  1.0
  Ca  Ca1  8  0.0000  0.1931  0.3343  1.0
  Ca  Ca2  4  0.0000  0.3346  0.0000  1.0
  Tl  Tl3  4  0.0000  0.3521  0.5000  1.0
  Tl  Tl4  4  0.0000  0.5000  0.1881  1.0
]