data_CuNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   2.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   143.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNi
_chemical_formula_sum   'Cu3 Ni3'
_cell_volume   63.76
_cell_formula_units_Z   3
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  0.96  0.96  0.0  1.0
  Cu  Cu1  1  0.96  0.0  0.39  1.0
  Cu  Cu2  1  0.96  0.04  0.0  1.0
  Ni  Ni3  1  0.96  0.08  0.39  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.96  0.92  0.39  1.0

data_CuNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   3.92
_cell_length_c   6.19
_cell_angle_alpha   108.43
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNi
_chemical_formula_sum   'Cu3 Ni3'
_cell_volume   63.76
_cell_formula_units_Z   3
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  0.04  0.0  1.0
  Cu  Cu1  1  0.0  0.96  0.92  1.0
  Cu  Cu2  1  0.39  0.0  0.96  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Ni  Ni4  1  0.39  0.08  0.04  1.0
  Ni  Ni5  1  0.39  0.92  0.88  1.0

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