data_CuNiCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   148.4
_cell_angle_beta   148.4
_cell_angle_gamma   45.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNiCl
_chemical_formula_sum   'Cu1 Ni1 Cl1'
_cell_volume   42.33
_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  Cu1  1  0.0  0.0  0.76  1.0
  Ni  Ni2  1  0.0  0.0  0.3  1.0
  Cl  Cl0  1  0.0  0.0  0.75  1.0

data_CuNiCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   112.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuNiCl
_chemical_formula_sum   'Cu2 Ni2 Cl2'
_cell_volume   84.67
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  '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  2  0.26  0.5  0.76  1.0
  Ni  Ni1  2  0.3  0.0  0.3  1.0
  Cl  Cl2  2  0.25  0.5  0.75  1.0

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