data_[Ba8Ca4Tl4O16]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4244]
_cell_length_b [7.5985]
_cell_length_c [10.6918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Ba2CaTlO4]
_chemical_formula_sum '[Ba8 Ca4 Tl4 O16]'
_cell_volume [603.1654]
_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  0.5000  1
  Ba  Ba1  4  0.2500  0.2500  0.2500  1
  Ca  Ca2  4  0.2500  0.2500  0.7500  1
  Tl  Tl3  4  0.0000  0.0000  0.0000  1
  O  O4  8  0.0000  0.0212  0.7481  1
  O  O5  8  0.2455  0.2500  0.9883  1
]