data_Zr4Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   99.51
_cell_angle_beta   99.51
_cell_angle_gamma   132.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4Ti
_chemical_formula_sum   'Zr4 Ti1'
_cell_volume   110.05
_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  Zr1  1  0.07  0.72  0.22  1.0
  Zr  Zr2  1  0.45  0.81  0.0  1.0
  Zr  Zr3  1  0.24  0.45  0.0  1.0
  Zr  Zr4  1  0.28  0.07  0.22  1.0
  Ti  Ti0  1  0.0  0.0  0.0  1.0

data_Zr4Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.43
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   80.49
_cell_angle_beta   66.02
_cell_angle_gamma   66.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4Ti
_chemical_formula_sum   'Zr4 Ti1'
_cell_volume   110.05
_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  0.07  0.21  0.78  1.0
  Zr  Zr1  1  0.45  0.79  -0.0  1.0
  Zr  Zr2  1  0.72  0.36  0.78  1.0
  Zr  Zr3  1  0.81  0.64  -0.0  1.0
  Ti  Ti4  1  0.0  0.0  0.0  1.0

Zr Zr Zr Zr Ti