data_CuNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53
_cell_length_b   6.53
_cell_length_c   4.27
_cell_angle_alpha   109.11
_cell_angle_beta   109.11
_cell_angle_gamma   21.79
_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  0.32  0.0  0.69  1.0
  Cu  Cu1  1  0.7  0.0  0.01  1.0
  Cu  Cu2  1  0.07  0.0  0.34  1.0
  Ni  Ni3  1  0.45  0.0  0.67  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.95  0.0  0.36  1.0

data_CuNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.47
_cell_length_b   4.27
_cell_length_c   6.53
_cell_angle_alpha   109.11
_cell_angle_beta   100.89
_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  0.07  0.73  0.07  1.0
  Cu  Cu1  1  0.32  0.64  0.32  1.0
  Cu  Cu2  1  0.7  0.68  0.7  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Ni  Ni4  1  0.45  0.78  0.45  1.0
  Ni  Ni5  1  0.95  0.59  0.95  1.0

Cu Cu Cu Ni Ni Ni