data_ZrNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.62
_cell_length_b   2.62
_cell_length_c   12.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi2
_chemical_formula_sum   'Zr2 Ni4'
_cell_volume   83.45
_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  Zr4  1  0.52  0.07  0.78  1.0
  Zr  Zr5  1  0.52  0.93  0.07  1.0
  Ni  Ni0  1  0.52  0.07  0.21  1.0
  Ni  Ni1  1  0.52  0.93  0.36  1.0
  Ni  Ni2  1  0.52  0.07  0.5  1.0
  Ni  Ni3  1  0.52  0.93  0.64  1.0

data_ZrNi2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.62
_cell_length_b   2.62
_cell_length_c   12.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrNi2
_chemical_formula_sum   'Zr2 Ni4'
_cell_volume   83.45
_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  0.5  0.07  0.36  1.0
  Ni  Ni1  2  0.5  0.07  0.79  1.0
  Ni  Ni2  2  0.5  0.07  0.07  1.0

Zr Zr Ni Ni Ni Ni
Zr Zr Ni Ni Ni Ni 0 5 o - o 1 2 o + o 2 3 o - o 3 4 o + o 4 5 o - o 