data_[Ba8Ca2Tl4]
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 [P1]
_cell_length_a [7.8705]
_cell_length_b [8.0880]
_cell_length_c [11.1617]
_cell_angle_alpha [69.0622]
_cell_angle_beta [88.7961]
_cell_angle_gamma [85.4084]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba4CaTl2]
_chemical_formula_sum '[Ba8 Ca2 Tl4]'
_cell_volume [661.4435]
_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
[
  Ba  Ba0  1  0.1829  0.4409  0.9810  1
  Ba  Ba1  1  0.1949  0.9972  0.7984  1
  Ba  Ba2  1  0.1970  0.4416  0.3806  1
  Ba  Ba3  1  0.3665  0.9585  0.2797  1
  Ba  Ba4  1  0.6382  0.2214  0.8262  1
  Ba  Ba5  1  0.6751  0.4898  0.4573  1
  Ba  Ba6  1  0.6810  0.7200  0.8055  1
  Ba  Ba7  1  0.9372  0.9379  0.4856  1
  Ca  Ca8  1  0.7090  0.3267  0.1720  1
  Ca  Ca9  1  0.8626  0.8300  0.1261  1
  Tl  Tl10  1  0.3443  0.6407  0.6260  1
  Tl  Tl11  1  0.4640  0.7025  0.0927  1
  Tl  Tl12  1  0.5006  0.0784  0.5320  1
  Tl  Tl13  1  0.9967  0.4644  0.6868  1
]