data_CuNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27
_cell_length_b   4.27
_cell_length_c   8.55
_cell_angle_alpha   99.59
_cell_angle_beta   99.59
_cell_angle_gamma   33.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNi
_chemical_formula_sum   'Cu4 Ni4'
_cell_volume   85.02
_cell_formula_units_Z   4
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  0.98  0.0  0.31  1.0
  Cu  Cu1  1  0.74  0.0  0.37  1.0
  Cu  Cu2  1  0.95  0.0  0.05  1.0
  Cu  Cu3  1  0.72  0.0  0.1  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.49  0.0  0.16  1.0
  Ni  Ni6  1  0.26  0.0  0.21  1.0
  Ni  Ni7  1  0.21  0.0  0.26  1.0

data_CuNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.47
_cell_length_b   4.27
_cell_length_c   8.55
_cell_angle_alpha   99.59
_cell_angle_beta   90.0
_cell_angle_gamma   106.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNi
_chemical_formula_sum   'Cu4 Ni4'
_cell_volume   85.02
_cell_formula_units_Z   4
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  0.02  0.69  1.0
  Cu  Cu1  1  0.0  0.05  0.95  1.0
  Cu  Cu2  1  0.0  0.26  0.63  1.0
  Cu  Cu3  1  0.0  0.28  0.9  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.0  0.51  0.84  1.0
  Ni  Ni6  1  0.0  0.74  0.79  1.0
  Ni  Ni7  1  0.0  0.79  0.74  1.0

Cu Cu Cu Cu Ni Ni Ni Ni