data_TlInSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.74
_cell_length_b   4.66
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlInSi2
_chemical_formula_sum   'Tl1 In1 Si2'
_cell_volume   85.5
_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  0.33  0.45  1.0
  In  In0  1  0.87  0.33  0.0  1.0
  Si  Si1  1  0.87  0.0  0.45  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_TlInSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   4.66
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlInSi2
_chemical_formula_sum   'Tl1 In1 Si2'
_cell_volume   85.5
_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  0.33  0.45  1.0
  In  In1  1  0.87  0.33  0.0  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.87  0.0  0.45  1.0

Tl In Si Si
Tl In Si Si 0 2 - o o 1 3 + o o 