data_[Al12Tc4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Tc  1.9000  1.3500  0.7417
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.4141]
_cell_length_b [7.5821]
_cell_length_c [4.6096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Al3Tc]
_chemical_formula_sum '[Al12 Tc4]'
_cell_volume [259.1292]
_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
[
  Al  Al0  8  0.1707  0.2712  0.2500  1
  Al  Al1  4  0.0000  0.0746  0.7500  1
  Tc  Tc2  4  0.0000  0.3952  0.7500  1
]