data_[Tl1Fe2Tc1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Fe  1.8300  1.4000  0.8525
  Tc  1.9000  1.3500  0.7417
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.0819]
_cell_length_b [3.0819]
_cell_length_c [6.4337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [TlFe2Tc]
_chemical_formula_sum '[Tl1 Fe2 Tc1]'
_cell_volume [61.1067]
_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
[
  Tl  Tl0  1  0.0000  0.0000  0.7620  1
  Fe  Fe1  1  0.0000  0.0000  0.2404  1
  Fe  Fe2  1  0.5000  0.5000  0.0507  1
  Tc  Tc3  1  0.5000  0.5000  0.4469  1
]