data_TlFe2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   4.17
_cell_length_c   4.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2Si
_chemical_formula_sum   'Tl1 Fe2 Si1'
_cell_volume   54.27
_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  Tl3  1  0.0  0.08  0.14  1.0
  Fe  Fe0  1  0.52  0.08  0.0  1.0
  Fe  Fe1  1  0.52  0.0  0.14  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_TlFe2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.17
_cell_length_c   4.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2Si
_chemical_formula_sum   'Tl1 Fe2 Si1'
_cell_volume   54.27
_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  0.0  0.08  0.14  1.0
  Fe  Fe1  1  0.52  0.0  0.14  1.0
  Fe  Fe2  1  0.52  0.08  0.0  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

Tl Fe Fe Si
Tl Fe Fe Si 0 3 o o o 1 2 o o o 