data_CuNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.45
_cell_length_b   2.45
_cell_length_c   10.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNi2
_chemical_formula_sum   'Cu2 Ni4'
_cell_volume   62.67
_cell_formula_units_Z   2
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  0.23  0.23  0.68  1.0
  Cu  Cu1  1  0.23  0.23  0.73  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.47  1.0
  Ni  Ni4  1  0.23  0.23  0.2  1.0
  Ni  Ni5  1  0.0  0.0  0.94  1.0

data_CuNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.47
_cell_length_b   3.47
_cell_length_c   10.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuNi2
_chemical_formula_sum   'Cu4 Ni8'
_cell_volume   125.35
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.23  0.0  0.68  1.0
  Cu  Cu1  2  0.23  0.0  0.73  1.0
  Ni  Ni2  2  0.0  0.0  0.0  1.0
  Ni  Ni3  2  0.0  0.0  0.47  1.0
  Ni  Ni4  2  0.0  0.0  0.94  1.0
  Ni  Ni5  2  0.23  0.0  0.21  1.0

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