data_[Ta4Al1H2]
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 [P2/m]
_cell_length_a [5.0113]
_cell_length_b [2.8027]
_cell_length_c [7.3078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0489]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ta4AlH2]
_chemical_formula_sum '[Ta4 Al1 H2]'
_cell_volume [96.4193]
_cell_formula_units_Z [1]
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  2  0.1890  0.5000  0.3820  1
  Ta  Ta1  2  0.4155  0.0000  0.7872  1
  Al  Al2  1  0.0000  0.0000  0.0000  1
  H  H3  2  0.1733  0.5000  0.8230  1
]