data_ReNCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   96.15
_cell_angle_beta   96.15
_cell_angle_gamma   141.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReNCl4
_chemical_formula_sum   'Re1 N1 Cl4'
_cell_volume   147.76
_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  Re5  1  0.0  0.0  0.6  1.0
  N  N4  1  0.0  0.0  0.91  1.0
  Cl  Cl0  1  0.64  0.97  0.89  1.0
  Cl  Cl1  1  0.2  0.59  0.82  1.0
  Cl  Cl2  1  0.03  0.64  0.89  1.0
  Cl  Cl3  1  0.59  0.25  0.82  1.0

data_ReNCl4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   83.85
_cell_angle_beta   70.9
_cell_angle_gamma   70.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReNCl4
_chemical_formula_sum   'Re1 N1 Cl4'
_cell_volume   147.76
_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  0.4  0.6  0.0  1.0
  N  N1  1  0.09  0.91  0.0  1.0
  Cl  Cl2  1  0.09  0.89  0.67  1.0
  Cl  Cl3  1  0.43  0.82  0.33  1.0
  Cl  Cl4  1  0.75  0.89  0.39  1.0
  Cl  Cl5  1  0.77  0.82  0.61  1.0

Re N Cl Cl Cl Cl
Re N Cl Cl Cl Cl 0 1 o o o 1 2 - - o 1 4 o - o 2 3 o o o 3 4 o o o 4 5 - o o 