data_[La4Si16Tc36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Si  1.9000  1.1000  0.5400
  Tc  1.9000  1.3500  0.7417
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.3716]
_cell_length_b [8.3716]
_cell_length_c [12.6378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [LaSi4Tc9]
_chemical_formula_sum '[La4 Si16 Tc36]'
_cell_volume [885.7066]
_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
[
  La  La0  4  0.0000  0.0000  0.2500  1
  Tc  Tc1  16  0.0665  0.8091  0.5000  1
  Tc  Tc2  16  0.1301  0.3699  0.1782  1
  Si  Si3  16  0.1672  0.3328  0.6277  1
  Tc  Tc4  4  0.0000  0.5000  0.0000  1
]