data_Cu3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.47
_cell_length_b   7.47
_cell_length_c   7.47
_cell_angle_alpha   151.69
_cell_angle_beta   151.69
_cell_angle_gamma   40.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3Ni
_chemical_formula_sum   'Cu6 Ni2'
_cell_volume   93.43
_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  0.0  0.83  0.0  1.0
  Cu  Cu1  1  0.83  0.0  0.0  1.0
  Cu  Cu2  1  0.0  0.83  0.5  1.0
  Cu  Cu3  1  0.83  0.0  0.5  1.0
  Cu  Cu4  1  0.0  0.0  0.75  1.0
  Cu  Cu5  1  0.0  0.0  0.26  1.0
  Ni  Ni6  1  0.0  0.0  0.25  1.0
  Ni  Ni7  1  0.0  0.0  0.76  1.0

data_Cu3Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   7.47
_cell_angle_alpha   90.0
_cell_angle_beta   110.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu3Ni
_chemical_formula_sum   'Cu12 Ni4'
_cell_volume   186.86
_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  4  0.09  0.09  0.17  1.0
  Cu  Cu1  4  0.09  0.41  0.68  1.0
  Cu  Cu2  2  0.25  0.5  0.75  1.0
  Cu  Cu3  2  0.26  0.0  0.26  1.0
  Ni  Ni4  2  0.25  0.0  0.25  1.0
  Ni  Ni5  2  0.26  0.5  0.76  1.0

Cu Cu Cu Cu Cu Cu Ni Ni