data_Cu2Ni5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   95.22
_cell_angle_beta   95.22
_cell_angle_gamma   50.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2Ni5
_chemical_formula_sum   'Cu2 Ni5'
_cell_volume   72.79
_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  0.58  0.0  0.3  1.0
  Cu  Cu1  1  0.21  0.0  0.24  1.0
  Ni  Ni2  1  0.88  0.0  0.94  1.0
  Ni  Ni3  1  0.92  0.0  0.59  1.0
  Ni  Ni4  1  0.5  0.0  0.89  1.0
  Ni  Ni5  1  0.0  0.0  0.0  1.0
  Ni  Ni6  1  0.29  0.0  0.65  1.0

data_Cu2Ni5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   95.22
_cell_angle_beta   90.0
_cell_angle_gamma   115.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2Ni5
_chemical_formula_sum   'Cu2 Ni5'
_cell_volume   72.79
_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  0.42  0.7  1.0
  Cu  Cu1  1  0.0  0.79  0.76  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.08  0.41  1.0
  Ni  Ni4  1  0.0  0.12  0.06  1.0
  Ni  Ni5  1  0.0  0.5  0.11  1.0
  Ni  Ni6  1  0.0  0.71  0.35  1.0

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