data_CuNi7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.11
_cell_length_b   8.11
_cell_length_c   8.11
_cell_angle_alpha   160.54
_cell_angle_beta   152.34
_cell_angle_gamma   34.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNi7
_chemical_formula_sum   'Cu1 Ni7'
_cell_volume   82.28
_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  0.0  0.75  1.0
  Ni  Ni1  1  0.0  0.94  0.94  1.0
  Ni  Ni2  1  0.0  0.0  0.62  1.0
  Ni  Ni3  1  0.0  0.94  0.81  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.37  0.0  0.94  1.0
  Ni  Ni6  1  0.0  0.0  0.87  1.0
  Ni  Ni7  1  0.37  0.0  0.81  1.0

data_CuNi7
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   3.87
_cell_length_c   8.11
_cell_angle_alpha   103.83
_cell_angle_beta   99.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNi7
_chemical_formula_sum   'Cu1 Ni7'
_cell_volume   82.28
_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  0.75  0.75  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.62  0.62  1.0
  Ni  Ni3  1  0.0  0.81  0.44  1.0
  Ni  Ni4  1  0.0  0.87  0.87  1.0
  Ni  Ni5  1  0.0  0.94  0.57  1.0
  Ni  Ni6  1  0.06  0.0  0.0  1.0
  Ni  Ni7  1  0.06  0.87  0.87  1.0

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