data_TiZnSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.73
_cell_angle_alpha   103.33
_cell_angle_beta   103.33
_cell_angle_gamma   37.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZnSi2
_chemical_formula_sum   'Ti1 Zn1 Si2'
_cell_volume   60.14
_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
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.85  0.0  0.29  1.0
  Si  Si0  1  0.36  0.0  0.03  1.0
  Si  Si1  1  0.35  0.0  0.56  1.0

data_TiZnSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.96
_cell_length_b   4.67
_cell_length_c   4.73
_cell_angle_alpha   103.33
_cell_angle_beta   90.0
_cell_angle_gamma   108.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZnSi2
_chemical_formula_sum   'Ti1 Zn1 Si2'
_cell_volume   60.14
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Zn  Zn1  1  0.0  0.15  0.71  1.0
  Si  Si2  1  0.0  0.64  0.97  1.0
  Si  Si3  1  0.0  0.65  0.44  1.0

Ti Zn Si Si
Ti Zn Si Si 0 1 - o o 0 2 o o o 0 3 o o o 1 3 + o o 2 3 o o o 2 3 o o - 