data_Zr3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   6.06
_cell_length_c   5.25
_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   157.36
_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  0.0  0.79  0.62  1.0
  Zr  Zr3  1  0.0  0.27  0.0  1.0
  Zr  Zr4  1  0.47  0.3  0.75  1.0
  Zr  Zr5  1  0.47  0.79  0.37  1.0
  Zr  Zr6  1  0.47  0.27  0.75  1.0
  Zr  Zr7  1  0.47  0.76  0.37  1.0
  Ni  Ni0  1  0.0  0.3  0.0  1.0
  Ni  Ni1  1  0.0  0.76  0.62  1.0

data_Zr3Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.95
_cell_length_b   5.25
_cell_length_c   6.06
_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   157.36
_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  Zr0  1  0.0  0.0  0.73  1.0
  Zr  Zr1  1  0.0  0.38  0.21  1.0
  Zr  Zr2  1  0.53  0.25  0.7  1.0
  Zr  Zr3  1  0.53  0.25  0.73  1.0
  Zr  Zr4  1  0.53  0.63  0.24  1.0
  Zr  Zr5  1  0.53  0.63  0.21  1.0
  Ni  Ni6  1  0.0  0.0  0.7  1.0
  Ni  Ni7  1  0.0  0.38  0.24  1.0

Zr Zr Zr Zr Zr Zr Ni Ni