data_[Ta12B4H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  B  2.0400  0.8500  0.4100
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5571]
_cell_length_b [3.2395]
_cell_length_c [7.7095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2377]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta3BH]
_chemical_formula_sum '[Ta12 B4 H4]'
_cell_volume [251.8163]
_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  4  0.0905  0.5000  0.7224  1.0
  Ta  Ta1  4  0.1344  0.0000  0.4236  1.0
  Ta  Ta2  4  0.1525  0.5000  0.1042  1.0
  B  B3  4  0.0102  0.0000  0.8916  1.0
  H  H4  4  0.1885  0.0000  0.6893  1.0
]