data_Cu3Ni4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3Ni4
_chemical_formula_sum   'Cu3 Ni4'
_cell_volume   81.63
_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  0.29  0.0  0.24  1.0
  Cu  Cu1  1  0.85  0.99  0.24  1.0
  Cu  Cu2  1  0.15  0.99  0.24  1.0
  Ni  Ni3  1  0.0  0.0  0.39  1.0
  Ni  Ni4  1  0.0  0.0  0.09  1.0
  Ni  Ni5  1  0.0  0.65  0.0  1.0
  Ni  Ni6  1  0.29  0.32  0.0  1.0

data_Cu3Ni4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.48
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3Ni4
_chemical_formula_sum   'Cu3 Ni4'
_cell_volume   81.63
_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  0.24  0.15  0.99  1.0
  Cu  Cu1  1  0.24  0.29  0.0  1.0
  Cu  Cu2  1  0.24  0.85  0.99  1.0
  Ni  Ni3  1  0.0  0.0  0.65  1.0
  Ni  Ni4  1  0.0  0.29  0.32  1.0
  Ni  Ni5  1  0.09  0.0  0.0  1.0
  Ni  Ni6  1  0.39  0.0  0.0  1.0

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