data_[Ta18Fe6B36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.9107]
_cell_length_b [8.9107]
_cell_length_c [8.6042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ta3FeB6]
_chemical_formula_sum '[Ta18 Fe6 B36]'
_cell_volume [591.6524]
_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  0.4417  0.7500  1
  Fe  Fe1  6  0.0000  0.0000  0.0000  1
  B  B2  36  0.0724  0.2241  0.8289  1
]