data_[Ta18Tc6B36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Tc  1.9000  1.3500  0.7417
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.0437]
_cell_length_b [9.0437]
_cell_length_c [8.7172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ta3TcB6]
_chemical_formula_sum '[Ta18 Tc6 B36]'
_cell_volume [617.4407]
_cell_formula_units_Z [6]
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  18  0.0000  0.4419  0.2500  1
  Tc  Tc1  6  0.0000  0.0000  0.0000  1
  B  B2  36  0.0727  0.2285  0.3276  1
]