data_[Ba6Tl3Cu6H18]
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
  Cu  1.9000  1.3500  0.8200
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.6007]
_cell_length_b [5.6007]
_cell_length_c [20.5383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Tl(CuH3)2]
_chemical_formula_sum '[Ba6 Tl3 Cu6 H18]'
_cell_volume [557.9358]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.2249  1
  Tl  Tl1  3  0.0000  0.0000  0.0000  1
  Cu  Cu2  6  0.0000  0.0000  0.4373  1
  H  H3  18  0.0007  0.5004  0.7709  1
]