data_YZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.87
_cell_length_b   8.87
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   158.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZr2
_chemical_formula_sum   'Y2 Zr4'
_cell_volume   154.86
_cell_formula_units_Z   2
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  0.67  0.07  0.98  1.0
  Y  Y1  1  0.67  0.93  0.33  1.0
  Zr  Zr2  1  0.67  0.26  0.98  1.0
  Zr  Zr3  1  0.67  0.17  0.33  1.0
  Zr  Zr4  1  0.67  0.83  0.98  1.0
  Zr  Zr5  1  0.67  0.74  0.33  1.0

data_YZr2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.35
_cell_length_b   5.31
_cell_length_c   8.87
_cell_angle_alpha   90.0
_cell_angle_beta   100.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   YZr2
_chemical_formula_sum   'Y2 Zr4'
_cell_volume   154.86
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.07  0.67  0.07  1.0
  Zr  Zr1  2  0.17  0.33  0.17  1.0
  Zr  Zr2  2  0.26  0.67  0.26  1.0

Y Y Zr Zr Zr Zr
Y Y Zr Zr Zr Zr 0 3 o o + 0 2 o o o 0 1 o - + 0 4 o - o 1 3 o + o 1 4 o o - 1 5 o o o 2 3 o o + 4 5 o o + 