data_CuNi2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   2.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNi2Cl
_chemical_formula_sum   'Cu1 Ni2 Cl1'
_cell_volume   50.29
_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  0.75  0.0  0.0  1.0
  Ni  Ni2  1  0.37  0.35  0.39  1.0
  Ni  Ni3  1  0.37  0.65  0.39  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_CuNi2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.29
_cell_length_c   4.29
_cell_angle_alpha   100.48
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNi2Cl
_chemical_formula_sum   'Cu1 Ni2 Cl1'
_cell_volume   50.29
_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  0.0  0.75  0.0  1.0
  Ni  Ni1  1  0.39  0.37  0.35  1.0
  Ni  Ni2  1  0.39  0.37  0.65  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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