data_[Ta18Ga3B3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ga  1.8100  1.3000  0.7600
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.6829]
_cell_length_b [5.6829]
_cell_length_c [15.2618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ta6GaB]
_chemical_formula_sum '[Ta18 Ga3 B3]'
_cell_volume [426.8432]
_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  18  0.0267  0.6308  0.4097  1
  Ga  Ga1  3  -0.0000  0.0000  0.5000  1
  B  B2  3  0.0000  0.0000  0.0000  1
]