data_ZrTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.43
_cell_length_b   8.43
_cell_length_c   8.43
_cell_angle_alpha   159.58
_cell_angle_beta   145.77
_cell_angle_gamma   40.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi2
_chemical_formula_sum   'Zr2 Ti4'
_cell_volume   117.26
_cell_formula_units_Z   2
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  Zr4  1  0.0  0.24  0.57  1.0
  Zr  Zr5  1  0.49  0.24  0.35  1.0
  Ti  Ti0  1  0.49  0.76  0.98  1.0
  Ti  Ti1  1  0.49  0.76  0.51  1.0
  Ti  Ti2  1  0.0  0.72  0.4  1.0
  Ti  Ti3  1  0.0  0.72  0.93  1.0

data_ZrTi2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.99
_cell_length_b   4.96
_cell_length_c   8.43
_cell_angle_alpha   107.11
_cell_angle_beta   100.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrTi2
_chemical_formula_sum   'Zr2 Ti4'
_cell_volume   117.26
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.5  0.11  0.86  1.0
  Ti  Ti1  2  0.02  0.47  0.21  1.0
  Ti  Ti2  2  0.02  1.0  0.74  1.0

Zr Zr Ti Ti Ti Ti