data_CuNiCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   3.41
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNiCl2
_chemical_formula_sum   'Cu1 Ni1 Cl2'
_cell_volume   65.47
_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  Cu2  1  0.66  0.0  0.88  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.78  0.71  0.4  1.0
  Cl  Cl1  1  0.55  0.71  0.35  1.0

data_CuNiCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   3.41
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNiCl2
_chemical_formula_sum   'Cu1 Ni1 Cl2'
_cell_volume   65.47
_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  0.66  0.0  0.88  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.55  0.71  0.35  1.0
  Cl  Cl3  1  0.78  0.71  0.4  1.0

Cu Ni Cl Cl
Cu Ni Cl Cl 0 1 + o + 2 3 o o o 