data_[Ba4Al12Tc4]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7882]
_cell_length_b [6.7186]
_cell_length_c [5.2242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2141]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaAl3Tc]
_chemical_formula_sum '[Ba4 Al12 Tc4]'
_cell_volume [448.1520]
_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
[
  Ba  Ba0  4  0.1469  0.5000  0.9929  1
  Al  Al1  4  0.0000  0.2914  0.5000  1
  Al  Al2  4  0.0822  0.0000  0.8653  1
  Al  Al3  4  0.2500  0.2500  0.5000  1
  Tc  Tc4  4  0.1131  0.0000  0.3738  1
]