data_Cu3Ni5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.46
_cell_length_b   4.02
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3Ni5
_chemical_formula_sum   'Cu3 Ni5'
_cell_volume   84.21
_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  0.23  0.01  0.0  1.0
  Cu  Cu1  1  0.23  0.01  0.26  1.0
  Cu  Cu2  1  0.23  0.0  0.42  1.0
  Ni  Ni3  1  0.0  0.01  0.39  1.0
  Ni  Ni4  1  0.0  0.01  0.13  1.0
  Ni  Ni5  1  0.0  0.0  0.81  1.0
  Ni  Ni6  1  0.23  0.0  0.68  1.0
  Ni  Ni7  1  0.0  0.0  0.55  1.0

data_Cu3Ni5
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.46
_cell_length_b   4.02
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Cu3Ni5
_chemical_formula_sum   'Cu3 Ni5'
_cell_volume   84.21
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.23  0.0  -0.0  1.0
  Cu  Cu1  1  0.23  0.0  0.26  1.0
  Cu  Cu2  1  0.23  0.0  0.42  1.0
  Ni  Ni3  1  0.0  0.0  0.13  1.0
  Ni  Ni4  1  0.0  0.0  0.39  1.0
  Ni  Ni5  1  0.0  0.0  0.55  1.0
  Ni  Ni6  1  0.0  0.0  0.81  1.0
  Ni  Ni7  1  0.23  0.0  0.68  1.0

Cu Cu Cu Ni Ni Ni Ni Ni
Cu Cu Cu Ni Ni Ni Ni Ni 0 4 o o o 1 4 o o o 1 3 o o o 1 2 o o o 2 3 o o o 2 7 o o o 3 7 o o o 5 6 o o o 6 7 o o o 