data_[Tl2Fe2Si4]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.5177]
_cell_length_b [3.5762]
_cell_length_c [11.3802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TlFeSi2]
_chemical_formula_sum '[Tl2 Fe2 Si4]'
_cell_volume [143.1610]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.9107  1
  Fe  Fe1  2  0.5000  0.0000  0.2786  1
  Si  Si2  2  0.0000  0.0000  0.1514  1
  Si  Si3  2  0.5000  0.0000  0.6587  1
]