data_ZrZn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   4.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrZn5
_chemical_formula_sum   'Zr1 Zn5'
_cell_volume   95.96
_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  Zr5  1  0.0  0.0  0.0  1.0
  Zn  Zn0  1  0.29  0.24  0.07  1.0
  Zn  Zn1  1  0.59  0.49  0.0  1.0
  Zn  Zn2  1  0.71  0.24  0.07  1.0
  Zn  Zn3  1  0.59  0.0  0.07  1.0
  Zn  Zn4  1  0.0  0.99  0.0  1.0

data_ZrZn5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.13
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrZn5
_chemical_formula_sum   'Zr1 Zn5'
_cell_volume   95.96
_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  Zr0  1  0.0  0.0  0.0  1.0
  Zn  Zn1  1  0.0  -0.0  0.99  1.0
  Zn  Zn2  1  0.0  0.59  0.49  1.0
  Zn  Zn3  1  0.07  0.29  0.24  1.0
  Zn  Zn4  1  0.07  0.59  0.0  1.0
  Zn  Zn5  1  0.07  0.71  0.24  1.0

Zr Zn Zn Zn Zn Zn
Zr Zn Zn Zn Zn Zn 0 5 o - o 0 1 o o o 1 5 o - o 1 2 o o o 2 3 o o o 3 4 o o o 