data_Zr3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   8.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Ni
_chemical_formula_sum   'Zr6 Ni2'
_cell_volume   157.91
_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  Zr2  1  0.22  0.0  0.22  1.0
  Zr  Zr3  1  0.07  0.0  0.36  1.0
  Zr  Zr4  1  0.07  0.14  0.51  1.0
  Zr  Zr5  1  0.22  0.14  0.07  1.0
  Zr  Zr6  1  0.07  0.14  0.22  1.0
  Zr  Zr7  1  0.22  0.14  0.36  1.0
  Ni  Ni0  1  0.22  0.0  0.51  1.0
  Ni  Ni1  1  0.07  0.0  0.07  1.0

data_Zr3Ni
_symmetry_space_group_name_H-M   P2
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   8.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   Zr3Ni
_chemical_formula_sum   'Zr6 Ni2'
_cell_volume   157.91
_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  0.07  0.0  0.93  1.0
  Zr  Zr1  2  0.07  0.15  0.07  1.0
  Zr  Zr2  2  0.07  0.15  0.78  1.0
  Ni  Ni3  2  0.07  0.0  0.22  1.0

Zr Zr Zr Zr Zr Zr Ni Ni
Zr Zr Zr Zr Zr Zr Ni Ni 0 4 o o o 1 5 o o o 2 6 o o o 3 7 o o o 