data_Re2NiCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   2.73
_cell_angle_alpha   103.81
_cell_angle_beta   103.81
_cell_angle_gamma   118.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2NiCl
_chemical_formula_sum   'Re2 Ni1 Cl1'
_cell_volume   58.7
_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
  Re  Re2  1  0.71  0.74  0.21  1.0
  Re  Re3  1  0.71  0.26  0.21  1.0
  Ni  Ni1  1  0.69  0.0  0.0  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Re2NiCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.76
_cell_length_c   5.26
_cell_angle_alpha   116.16
_cell_angle_beta   103.81
_cell_angle_gamma   92.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re2NiCl
_chemical_formula_sum   'Re2 Ni1 Cl1'
_cell_volume   58.7
_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
  Re  Re0  1  0.47  0.26  0.96  1.0
  Re  Re1  1  0.95  0.74  0.45  1.0
  Ni  Ni2  1  0.0  0.0  0.69  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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