data_ReNi2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.49
_cell_angle_alpha   113.3
_cell_angle_beta   113.3
_cell_angle_gamma   32.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReNi2Cl
_chemical_formula_sum   'Re1 Ni2 Cl1'
_cell_volume   52.21
_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
  Re  Re3  1  0.75  0.0  0.05  1.0
  Ni  Ni1  1  0.05  0.0  0.07  1.0
  Ni  Ni2  1  0.45  0.0  0.02  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_ReNi2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.49
_cell_length_c   4.87
_cell_angle_alpha   113.3
_cell_angle_beta   106.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReNi2Cl
_chemical_formula_sum   'Re1 Ni2 Cl1'
_cell_volume   52.21
_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
  Re  Re0  1  0.0  0.05  0.75  1.0
  Ni  Ni1  1  0.0  0.02  0.45  1.0
  Ni  Ni2  1  0.0  0.07  0.05  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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