data_Zr4Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.69
_cell_length_b   7.69
_cell_length_c   7.69
_cell_angle_alpha   149.3
_cell_angle_beta   149.3
_cell_angle_gamma   43.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4Ti
_chemical_formula_sum   'Zr4 Ti1'
_cell_volume   118.31
_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  0.04  0.0  0.57  1.0
  Zr  Zr2  1  0.0  0.0  0.83  1.0
  Zr  Zr3  1  0.0  0.0  0.44  1.0
  Zr  Zr4  1  0.0  0.04  0.57  1.0
  Ti  Ti0  1  0.0  0.0  0.0  1.0

data_Zr4Ti
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   7.69
_cell_angle_alpha   90.0
_cell_angle_beta   111.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr4Ti
_chemical_formula_sum   'Zr8 Ti2'
_cell_volume   236.62
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.05  0.48  0.53  1.0
  Zr  Zr1  2  0.33  0.5  0.83  1.0
  Zr  Zr2  2  0.44  0.0  0.44  1.0
  Ti  Ti3  2  0.0  0.0  0.0  1.0

Zr Zr Zr Zr Ti
Zr Zr Zr Zr Ti 0 3 o o o 0 2 o o o 1 4 o o + 2 3 o o o 