data_[Ba6Al3Tc3P18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  Tc  1.9000  1.3500  0.7417
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.3531]
_cell_length_b [6.3531]
_cell_length_c [18.0755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba2AlTcP6]
_chemical_formula_sum '[Ba6 Al3 Tc3 P18]'
_cell_volume [631.8130]
_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
[
  Ba  Ba0  3  0.0000  0.0000  0.2691  1
  Ba  Ba1  3  0.0000  0.0000  0.7688  1
  Al  Al2  3  0.0000  0.0000  0.9731  1
  Tc  Tc3  3  0.0000  0.0000  0.4748  1
  P  P4  9  0.0710  0.5355  0.7523  1
  P  P5  9  0.0786  0.5393  0.2531  1
]