data_[Ta6Al3H3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.9545]
_cell_length_b [2.9545]
_cell_length_c [21.8047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ta2AlH]
_chemical_formula_sum '[Ta6 Al3 H3]'
_cell_volume [164.8373]
_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
[
  Ta  Ta0  3  0.0000  0.0000  0.7286  1.0
  Ta  Ta1  3  0.0000  0.0000  0.9394  1.0
  Al  Al2  3  0.0000  0.0000  0.5003  1.0
  H  H3  3  0.0000  0.0000  0.3324  1.0
]