data_YZrZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   3.47
_cell_length_c   6.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZrZn2
_chemical_formula_sum   'Y1 Zr1 Zn2'
_cell_volume   82.4
_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  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.43  1.0
  Zn  Zn1  1  0.73  0.73  0.88  1.0
  Zn  Zn2  1  0.73  0.73  0.98  1.0

data_YZrZn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   6.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YZrZn2
_chemical_formula_sum   'Y2 Zr2 Zn4'
_cell_volume   164.8
_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
  Y  Y0  2  0.0  0.0  0.0  1.0
  Zr  Zr1  2  0.0  0.0  0.43  1.0
  Zn  Zn2  2  0.23  0.5  0.88  1.0
  Zn  Zn3  2  0.23  0.5  0.98  1.0

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