data_TlIn2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlIn2Si
_chemical_formula_sum   'Tl1 In2 Si1'
_cell_volume   101.14
_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  0.0  0.42  1.0
  In  In0  1  0.69  0.69  0.01  1.0
  In  In1  1  0.69  0.69  0.83  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_TlIn2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlIn2Si
_chemical_formula_sum   'Tl2 In4 Si2'
_cell_volume   202.28
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.42  1.0
  In  In1  2  0.19  0.5  0.01  1.0
  In  In2  2  0.19  0.5  0.83  1.0
  Si  Si3  2  0.0  0.0  0.0  1.0

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