data_Zr3Ti2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   80.03
_cell_angle_beta   80.03
_cell_angle_gamma   80.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Ti2
_chemical_formula_sum   'Zr3 Ti2'
_cell_volume   105.19
_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  0.46  0.89  0.6  1.0
  Zr  Zr3  1  0.0  0.22  0.6  1.0
  Zr  Zr4  1  0.54  0.89  0.6  1.0
  Ti  Ti0  1  0.0  0.0  0.76  1.0
  Ti  Ti1  1  0.0  0.0  0.86  1.0

data_Zr3Ti2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   80.03
_cell_angle_beta   80.03
_cell_angle_gamma   80.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Ti2
_chemical_formula_sum   'Zr3 Ti2'
_cell_volume   105.19
_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  0.11  0.46  0.4  1.0
  Zr  Zr1  1  0.11  0.54  0.4  1.0
  Zr  Zr2  1  0.78  0.0  0.4  1.0
  Ti  Ti3  1  0.0  0.0  0.14  1.0
  Ti  Ti4  1  0.0  0.0  0.24  1.0

Zr Zr Zr Ti Ti