data_[Al3Si1Tc2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Si  1.9000  1.1000  0.5400
  Tc  1.9000  1.3500  0.7417
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.1879]
_cell_length_b [3.1879]
_cell_length_c [8.3076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Al3SiTc2]
_chemical_formula_sum '[Al3 Si1 Tc2]'
_cell_volume [84.4292]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.6600  1
  Al  Al1  1  0.5000  0.5000  0.1661  1
  Al  Al2  1  0.5000  0.5000  0.8436  1
  Tc  Tc3  1  0.0000  0.0000  0.0062  1
  Si  Si4  1  0.0000  0.0000  0.3382  1
  Tc  Tc5  1  0.5000  0.5000  0.4858  1
]