data_TiInSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   3.82
_cell_length_c   7.07
_cell_angle_alpha   90.0
_cell_angle_beta   91.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiInSi2
_chemical_formula_sum   'Ti1 In1 Si2'
_cell_volume   75.93
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  In  In0  1  0.32  0.0  0.53  1.0
  Si  Si1  1  0.22  0.91  0.82  1.0
  Si  Si2  1  0.41  0.91  0.25  1.0

data_TiInSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   3.82
_cell_length_c   7.07
_cell_angle_alpha   90.0
_cell_angle_beta   91.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiInSi2
_chemical_formula_sum   'Ti1 In1 Si2'
_cell_volume   75.93
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  In  In1  1  0.32  0.0  0.53  1.0
  Si  Si2  1  0.22  0.91  0.82  1.0
  Si  Si3  1  0.41  0.91  0.25  1.0

Ti In Si Si
Ti In Si Si 0 2 o - - 0 3 o - o 0 3 - - o 1 2 o - o 1 3 o - o 