data_ZrTiSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.83
_cell_angle_alpha   111.95
_cell_angle_beta   111.95
_cell_angle_gamma   48.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiSi2
_chemical_formula_sum   'Zr1 Ti1 Si2'
_cell_volume   67.15
_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
  Zr  Zr3  1  0.14  0.0  0.2  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Si  Si0  1  0.54  0.0  0.61  1.0
  Si  Si1  1  0.74  0.0  0.79  1.0

data_ZrTiSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   4.52
_cell_length_c   4.83
_cell_angle_alpha   111.95
_cell_angle_beta   90.0
_cell_angle_gamma   114.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiSi2
_chemical_formula_sum   'Zr1 Ti1 Si2'
_cell_volume   67.15
_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
  Zr  Zr0  1  0.0  0.86  0.8  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.0  0.26  0.21  1.0
  Si  Si3  1  0.0  0.46  0.39  1.0

Zr Ti Si Si