data_ZrTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   7.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi2
_chemical_formula_sum   'Zr1 Ti2'
_cell_volume   57.96
_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  0.0  0.0  0.0  1.0
  Ti  Ti0  1  0.5  0.86  0.61  1.0
  Ti  Ti1  1  0.0  0.73  0.87  1.0

data_ZrTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   7.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi2
_chemical_formula_sum   'Zr1 Ti2'
_cell_volume   57.96
_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  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.73  0.87  1.0
  Ti  Ti2  1  0.5  0.86  0.61  1.0

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