data_Cu3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83
_cell_length_b   6.83
_cell_length_c   6.83
_cell_angle_alpha   33.56
_cell_angle_beta   33.56
_cell_angle_gamma   33.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3Ni
_chemical_formula_sum   'Cu6 Ni2'
_cell_volume   86.87
_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  0.0  0.71  1.0
  Cu  Cu1  1  0.0  0.0  0.12  1.0
  Cu  Cu2  1  0.0  0.0  0.21  1.0
  Cu  Cu3  1  0.0  0.0  0.62  1.0
  Cu  Cu4  1  0.0  0.0  0.46  1.0
  Cu  Cu5  1  0.0  0.0  0.87  1.0
  Ni  Ni6  1  0.0  0.0  0.04  1.0
  Ni  Ni7  1  0.0  0.0  0.29  1.0

data_Cu3Ni
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   6.83
_cell_length_b   3.95
_cell_length_c   6.83
_cell_angle_alpha   90.0
_cell_angle_beta   109.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   Cu3Ni
_chemical_formula_sum   'Cu12 Ni4'
_cell_volume   173.74
_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, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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  -0.0  0.0  0.04  1.0
  Cu  Cu1  4  -0.0  0.0  0.46  1.0
  Cu  Cu2  4  0.0  0.0  0.21  1.0
  Ni  Ni3  4  -0.0  0.0  0.38  1.0

Cu Cu Cu Cu Cu Cu Ni Ni