data_[Ta4B12]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [3.0849]
_cell_length_b [5.3182]
_cell_length_c [8.4348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9172]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaB3]
_chemical_formula_sum '[Ta4 B12]'
_cell_volume [138.0598]
_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  0.0386  0.0000  0.6972  1
  B  B1  8  0.0869  0.3288  0.8991  1
  B  B2  4  0.0000  0.3338  0.5000  1
]