data_Cu7Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.32
_cell_angle_alpha   106.78
_cell_angle_beta   106.78
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu7Ni
_chemical_formula_sum   'Cu7 Ni1'
_cell_volume   87.97
_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
  Cu  Cu0  1  0.44  0.0  0.04  1.0
  Cu  Cu1  1  0.16  0.75  0.0  1.0
  Cu  Cu2  1  0.76  0.0  0.04  1.0
  Cu  Cu3  1  0.16  0.25  0.0  1.0
  Cu  Cu4  1  0.6  0.25  0.04  1.0
  Cu  Cu5  1  0.32  0.0  0.0  1.0
  Cu  Cu6  1  0.6  0.75  0.04  1.0
  Ni  Ni7  1  0.0  0.0  0.0  1.0

data_Cu7Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   60.0
_cell_angle_beta   73.22
_cell_angle_gamma   73.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu7Ni
_chemical_formula_sum   'Cu7 Ni1'
_cell_volume   87.97
_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
  Cu  Cu0  1  0.0  0.68  0.0  1.0
  Cu  Cu1  1  0.0  0.84  0.75  1.0
  Cu  Cu2  1  0.0  0.84  0.25  1.0
  Cu  Cu3  1  0.04  0.4  0.25  1.0
  Cu  Cu4  1  0.04  0.24  0.0  1.0
  Cu  Cu5  1  0.04  0.4  0.75  1.0
  Cu  Cu6  1  0.04  0.56  0.0  1.0
  Ni  Ni7  1  0.0  0.0  0.0  1.0

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