data_ZrTi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   144.16
_cell_angle_beta   129.81
_cell_angle_gamma   63.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi3
_chemical_formula_sum   'Zr1 Ti3'
_cell_volume   73.76
_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  0.0  0.0  0.68  1.0
  Ti  Ti0  1  0.69  0.0  0.26  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.0  0.33  0.42  1.0

data_ZrTi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   4.66
_cell_length_c   5.49
_cell_angle_alpha   115.1
_cell_angle_beta   107.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi3
_chemical_formula_sum   'Zr1 Ti3'
_cell_volume   73.76
_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  0.68  0.68  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.0  0.26  0.57  1.0
  Ti  Ti3  1  0.67  0.09  0.09  1.0

Zr Ti Ti Ti
Zr Ti Ti Ti 0 1 - o o 0 2 o o + 2 3 o o o 