data_Nb7Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   4.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb7Ni
_chemical_formula_sum   'Nb7 Ni1'
_cell_volume   136.54
_cell_formula_units_Z   1
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  0.0  0.34  0.36  1.0
  Nb  Nb1  1  0.45  0.83  0.36  1.0
  Nb  Nb2  1  0.33  0.83  0.36  1.0
  Nb  Nb3  1  0.89  0.34  0.36  1.0
  Nb  Nb4  1  0.89  0.0  0.0  1.0
  Nb  Nb5  1  0.44  0.5  0.0  1.0
  Nb  Nb6  1  0.55  0.5  0.0  1.0
  Ni  Ni7  1  0.0  0.0  0.0  1.0

data_Nb7Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.72
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb7Ni
_chemical_formula_sum   'Nb7 Ni1'
_cell_volume   136.54
_cell_formula_units_Z   1
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  0.0  0.55  0.5  1.0
  Nb  Nb1  1  0.0  0.89  0.0  1.0
  Nb  Nb2  1  0.0  0.44  0.5  1.0
  Nb  Nb3  1  0.36  0.0  0.34  1.0
  Nb  Nb4  1  0.36  0.33  0.83  1.0
  Nb  Nb5  1  0.36  0.45  0.83  1.0
  Nb  Nb6  1  0.36  0.89  0.34  1.0
  Ni  Ni7  1  0.0  0.0  0.0  1.0

Nb Nb Nb Nb Nb Nb Nb Ni
Nb Nb Nb Nb Nb Nb Nb Ni 0 3 - o o 1 2 o o o 4 7 + o o 5 6 o o o 