data_Zr3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   7.21
_cell_length_c   7.21
_cell_angle_alpha   86.63
_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  0.0  0.25  1.0
  Zr  Zr3  1  0.52  0.0  0.87  1.0
  Zr  Zr4  1  0.52  0.53  0.12  1.0
  Zr  Zr5  1  0.52  0.47  0.12  1.0
  Zr  Zr6  1  0.0  0.47  0.5  1.0
  Zr  Zr7  1  0.0  0.53  0.5  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.52  0.0  0.62  1.0

data_Zr3Ni
_symmetry_space_group_name_H-M   Pm
_cell_length_a   7.21
_cell_length_b   3.03
_cell_length_c   7.21
_cell_angle_alpha   90.0
_cell_angle_beta   93.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_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'
  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  1  0.0  0.0  0.75  1.0
  Zr  Zr1  1  0.0  0.5  0.13  1.0
  Zr  Zr2  1  0.47  0.0  0.5  1.0
  Zr  Zr3  1  0.47  0.5  0.88  1.0
  Zr  Zr4  1  0.53  0.5  0.88  1.0
  Zr  Zr5  1  0.53  0.0  0.5  1.0
  Ni  Ni6  1  0.0  0.0  0.0  1.0
  Ni  Ni7  1  0.0  0.5  0.38  1.0

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