data_ZrTiSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   3.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiSi
_chemical_formula_sum   'Zr1 Ti1 Si1'
_cell_volume   54.77
_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  Zr2  1  0.18  0.26  0.32  1.0
  Ti  Ti1  1  0.0  0.51  0.71  1.0
  Si  Si0  1  0.0  0.0  0.3  1.0

data_ZrTiSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.35
_cell_length_c   4.35
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiSi
_chemical_formula_sum   'Zr1 Ti1 Si1'
_cell_volume   54.77
_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  0.32  0.18  0.26  1.0
  Ti  Ti1  1  0.71  0.0  0.51  1.0
  Si  Si2  1  0.3  0.0  0.0  1.0

Zr Ti Si
Zr Ti Si 0 2 o o o 0 1 o o o 0 1 o o - 1 2 o + o 1 2 o o o 