data_ZrNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.6
_cell_length_b   6.6
_cell_length_c   4.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   151.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi2
_chemical_formula_sum   'Zr2 Ni4'
_cell_volume   86.88
_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  0.63  0.09  0.13  1.0
  Zr  Zr5  1  0.63  0.91  0.04  1.0
  Ni  Ni0  1  0.63  0.62  0.13  1.0
  Ni  Ni1  1  0.63  0.1  0.04  1.0
  Ni  Ni2  1  0.63  0.9  0.13  1.0
  Ni  Ni3  1  0.63  0.38  0.04  1.0

data_ZrNi2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.26
_cell_length_b   4.17
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   104.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrNi2
_chemical_formula_sum   'Zr2 Ni4'
_cell_volume   86.88
_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  0.09  0.46  0.09  1.0
  Ni  Ni1  2  0.1  0.54  0.1  1.0
  Ni  Ni2  2  0.38  0.54  0.38  1.0

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