data_Zr3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   3.03
_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  0.28  0.28  0.22  1.0
  Zr  Zr3  1  0.79  0.76  0.36  1.0
  Zr  Zr4  1  0.31  0.28  0.22  1.0
  Zr  Zr5  1  0.76  0.76  0.36  1.0
  Zr  Zr6  1  0.28  0.28  0.51  1.0
  Zr  Zr7  1  0.79  0.76  0.07  1.0
  Ni  Ni0  1  0.31  0.28  0.51  1.0
  Ni  Ni1  1  0.76  0.76  0.07  1.0

data_Zr3Ni
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.03
_cell_length_b   6.07
_cell_length_c   8.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_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  0.24  0.22  0.57  1.0
  Zr  Zr1  2  0.24  0.26  0.28  1.0
  Zr  Zr2  2  0.24  0.26  0.57  1.0
  Ni  Ni3  2  0.24  0.22  0.28  1.0

Zr Zr Zr Zr Zr Zr Ni Ni