data_[Ba4Ta4H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ta  1.5000  1.4500  0.8200
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [20.6544]
_cell_length_b [3.6265]
_cell_length_c [3.7593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaTaH]
_chemical_formula_sum '[Ba4 Ta4 H4]'
_cell_volume [279.4465]
_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  2  0.1760  0.5000  0.1965  1
  Ba  Ba1  2  0.4839  0.0000  0.9892  1
  Ta  Ta2  2  0.3096  0.0000  0.8649  1
  Ta  Ta3  2  0.3577  0.5000  0.4129  1
  H  H4  2  0.2797  0.5000  0.6641  1
  H  H5  2  0.4527  0.5000  0.4692  1
]