data_[Ta4Be4H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Be  1.5700  1.0500  0.5900
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.1835]
_cell_length_b [3.2922]
_cell_length_c [5.0004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.8175]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TaBeH2]
_chemical_formula_sum '[Ta4 Be4 H8]'
_cell_volume [127.0542]
_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
[
  Ta  Ta0  2  0.0753  0.0000  0.8874  1
  Ta  Ta1  2  0.4865  0.0000  0.3002  1
  Be  Be2  2  0.2883  0.5000  0.8748  1
  Be  Be3  2  0.3000  0.0000  0.5840  1
  H  H4  2  0.1029  0.0000  0.5333  1
  H  H5  2  0.1261  0.5000  0.1304  1
  H  H6  2  0.3189  0.5000  0.6024  1
  H  H7  2  0.3481  0.5000  0.2239  1
]