data_Zr(TiZn)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46
_cell_length_b   6.46
_cell_length_c   6.46
_cell_angle_alpha   144.31
_cell_angle_beta   144.31
_cell_angle_gamma   51.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr(TiZn)2
_chemical_formula_sum   'Zr1 Ti2 Zn2'
_cell_volume   91.46
_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  Zr4  1  0.0  0.0  0.0  1.0
  Ti  Ti0  1  0.0  0.0  0.04  1.0
  Ti  Ti1  1  0.0  0.0  0.62  1.0
  Zn  Zn2  1  0.0  0.98  0.91  1.0
  Zn  Zn3  1  0.98  0.0  0.91  1.0

data_Zr(TiZn)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   6.46
_cell_angle_alpha   90.0
_cell_angle_beta   115.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr(TiZn)2
_chemical_formula_sum   'Zr2 Ti4 Zn4'
_cell_volume   182.91
_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  2  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.04  0.0  0.04  1.0
  Ti  Ti2  2  0.12  0.5  0.62  1.0
  Zn  Zn3  4  0.42  0.49  0.93  1.0

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