data_[Fe3Tc1Ni12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Tc  1.9000  1.3500  0.7417
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.5642]
_cell_length_b [3.5642]
_cell_length_c [14.2225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Fe3TcNi12]
_chemical_formula_sum '[Fe3 Tc1 Ni12]'
_cell_volume [180.6718]
_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
[
  Fe  Fe0  2  0.0000  0.0000  0.2557  1
  Fe  Fe1  1  0.0000  0.0000  0.5000  1
  Tc  Tc2  1  0.0000  0.0000  0.0000  1
  Ni  Ni3  4  0.0000  0.5000  0.1274  1
  Ni  Ni4  4  0.0000  0.5000  0.3758  1
  Ni  Ni5  2  0.5000  0.5000  0.2516  1
  Ni  Ni6  1  0.5000  0.5000  0.0000  1
  Ni  Ni7  1  0.5000  0.5000  0.5000  1
]