data_ZrZn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   3.34
_cell_length_c   7.45
_cell_angle_alpha   90.0
_cell_angle_beta   104.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrZn3
_chemical_formula_sum   'Zr2 Zn6'
_cell_volume   136.52
_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
  Zr  Zr6  1  0.27  0.84  0.34  1.0
  Zr  Zr7  1  0.52  0.51  0.87  1.0
  Zn  Zn0  1  0.21  0.84  0.81  1.0
  Zn  Zn1  1  0.93  0.51  0.42  1.0
  Zn  Zn2  1  0.07  0.84  0.09  1.0
  Zn  Zn3  1  0.72  0.51  0.12  1.0
  Zn  Zn4  1  0.86  0.84  0.79  1.0
  Zn  Zn5  1  0.58  0.51  0.39  1.0

data_ZrZn3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.34
_cell_length_b   5.67
_cell_length_c   7.45
_cell_angle_alpha   104.59
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrZn3
_chemical_formula_sum   'Zr2 Zn6'
_cell_volume   136.52
_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
  Zr  Zr0  2  0.16  0.37  0.74  1.0
  Zn  Zn1  2  0.16  0.18  0.49  1.0
  Zn  Zn2  2  0.16  0.31  0.21  1.0
  Zn  Zn3  2  0.16  0.96  0.19  1.0

Zr Zr Zn Zn Zn Zn Zn Zn
Zr Zr Zn Zn Zn Zn Zn Zn 0 4 o o o 0 7 o o o 0 3 - o o 1 2 o o o 1 5 o o + 1 6 o o o 2 4 o o + 2 6 - o o 3 5 o o o 3 7 o o o 4 5 - o o 4 6 - o - 5 7 o o o 