data_[Ta6Be48H3]
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 [R3m]
_cell_length_a [7.3857]
_cell_length_b [7.3857]
_cell_length_c [10.6303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ta2Be16H]
_chemical_formula_sum '[Ta6 Be48 H3]'
_cell_volume [502.1764]
_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  0.3416  1
  Ta  Ta1  3  0.0000  0.0000  0.6671  1
  Be  Be2  18  0.0330  0.3663  0.6716  1
  Be  Be3  9  0.0017  0.5009  0.5038  1
  Be  Be4  9  0.0069  0.5035  0.1590  1
  Be  Be5  9  0.1681  0.3362  0.1800  1
  Be  Be6  3  0.0000  0.0000  0.0934  1
  H  H7  3  0.0000  0.0000  0.8396  1
]