data_CuNi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.37
_cell_length_b   4.54
_cell_length_c   5.97
_cell_angle_alpha   78.02
_cell_angle_beta   82.39
_cell_angle_gamma   79.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNi5
_chemical_formula_sum   'Cu1 Ni5'
_cell_volume   61.71
_cell_formula_units_Z   1
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  0.58  0.24  0.0  1.0
  Ni  Ni1  1  0.37  0.36  0.94  1.0
  Ni  Ni2  1  0.16  0.47  0.87  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Ni  Ni4  1  0.79  0.12  0.94  1.0
  Ni  Ni5  1  0.58  0.24  0.87  1.0

data_CuNi5
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.37
_cell_length_b   4.54
_cell_length_c   5.97
_cell_angle_alpha   78.02
_cell_angle_beta   82.39
_cell_angle_gamma   79.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNi5
_chemical_formula_sum   'Cu1 Ni5'
_cell_volume   61.71
_cell_formula_units_Z   1
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  0.58  0.24  0.0  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.16  0.47  0.87  1.0
  Ni  Ni3  1  0.37  0.36  0.94  1.0
  Ni  Ni4  1  0.58  0.24  0.87  1.0
  Ni  Ni5  1  0.79  0.12  0.94  1.0

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