data_NbNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   5.0
_cell_angle_alpha   116.89
_cell_angle_beta   116.89
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi2
_chemical_formula_sum   'Nb2 Ni4'
_cell_volume   75.43
_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
  Nb  Nb0  1  0.96  0.12  0.2  1.0
  Nb  Nb1  1  0.26  0.88  0.07  1.0
  Ni  Ni2  1  0.26  0.38  0.2  1.0
  Ni  Ni3  1  0.65  0.38  0.2  1.0
  Ni  Ni4  1  0.57  0.62  0.07  1.0
  Ni  Ni5  1  0.96  0.62  0.07  1.0

data_NbNi2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   5.0
_cell_angle_alpha   63.11
_cell_angle_beta   63.11
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NbNi2
_chemical_formula_sum   'Nb2 Ni4'
_cell_volume   75.43
_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
  Nb  Nb0  2  0.12  0.6  0.93  1.0
  Ni  Ni1  2  0.38  0.04  0.93  1.0
  Ni  Ni2  2  0.38  0.65  0.93  1.0

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