data_ZrTi2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.42
_cell_length_b   9.42
_cell_length_c   9.42
_cell_angle_alpha   18.57
_cell_angle_beta   18.57
_cell_angle_gamma   18.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi2Zn
_chemical_formula_sum   'Zr1 Ti2 Zn1'
_cell_volume   74.16
_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  0.89  1.0
  Ti  Ti0  1  0.0  0.0  0.72  1.0
  Ti  Ti1  1  0.0  0.0  0.05  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0

data_ZrTi2Zn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.27
_cell_length_b   3.04
_cell_length_c   9.42
_cell_angle_alpha   90.0
_cell_angle_beta   100.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTi2Zn
_chemical_formula_sum   'Zr2 Ti4 Zn2'
_cell_volume   148.32
_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  0.11  1.0
  Ti  Ti1  2  -0.0  0.0  0.28  1.0
  Ti  Ti2  2  -0.0  0.0  0.95  1.0
  Zn  Zn3  2  -0.0  0.0  0.0  1.0

Zr Ti Ti Zn