data_YTiZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   5.79
_cell_angle_alpha   102.27
_cell_angle_beta   102.27
_cell_angle_gamma   42.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTiZn2
_chemical_formula_sum   'Y1 Ti1 Zn2'
_cell_volume   82.44
_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
  Y  Y1  1  0.68  0.0  0.82  1.0
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.17  0.0  0.06  1.0
  Zn  Zn3  1  0.19  0.0  0.58  1.0

data_YTiZn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   4.65
_cell_length_c   5.79
_cell_angle_alpha   102.27
_cell_angle_beta   90.0
_cell_angle_gamma   111.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTiZn2
_chemical_formula_sum   'Y1 Ti1 Zn2'
_cell_volume   82.44
_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
  Y  Y0  1  0.0  0.32  0.18  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.0  0.81  0.42  1.0
  Zn  Zn3  1  0.0  0.83  0.94  1.0

Y Ti Zn Zn
Y Ti Zn Zn 0 1 + o + 0 3 + o o 0 3 o o o 1 2 o o o 1 3 o o - 2 3 o o o 2 3 o o - 