data_[Ba12Tl4H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0570]
_cell_length_b [8.4106]
_cell_length_c [14.1198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8064]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6Tl2H]
_chemical_formula_sum '[Ba12 Tl4 H2]'
_cell_volume [785.6299]
_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  4  0.1476  0.6948  0.9479  1
  Ba  Ba1  4  0.2541  0.2008  0.9478  1
  Ba  Ba2  4  0.3570  0.5148  0.7530  1
  Tl  Tl3  4  0.2232  0.5759  0.2513  1
  H  H4  2  0.5000  0.0000  0.5000  1
]