data_Mn2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   16.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2Cl
_chemical_formula_sum   'Mn16 Cl8'
_cell_volume   472.18
_cell_formula_units_Z   8
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
  Mn  Mn8  1  0.0  0.28  0.54  1.0
  Mn  Mn9  1  0.84  0.64  0.35  1.0
  Mn  Mn10  1  0.84  0.64  0.1  1.0
  Mn  Mn11  1  0.0  0.28  0.79  1.0
  Mn  Mn12  1  0.42  0.46  0.44  1.0
  Mn  Mn13  1  0.84  0.0  0.44  1.0
  Mn  Mn14  1  0.58  0.46  0.44  1.0
  Mn  Mn15  1  0.42  0.46  0.0  1.0
  Mn  Mn16  1  0.84  0.0  0.0  1.0
  Mn  Mn17  1  0.58  0.46  0.0  1.0
  Mn  Mn18  1  0.69  0.04  0.67  1.0
  Mn  Mn19  1  0.0  0.77  0.67  1.0
  Mn  Mn20  1  0.31  0.04  0.67  1.0
  Mn  Mn21  1  0.15  0.88  0.22  1.0
  Mn  Mn22  1  0.84  0.15  0.22  1.0
  Mn  Mn23  1  0.53  0.88  0.22  1.0
  Cl  Cl0  1  0.0  0.0  1.0  1.0
  Cl  Cl1  1  0.0  0.0  0.89  1.0
  Cl  Cl2  1  0.0  0.0  0.55  1.0
  Cl  Cl3  1  0.0  0.0  0.34  1.0
  Cl  Cl4  1  0.0  0.28  0.11  1.0
  Cl  Cl5  1  0.84  0.64  0.78  1.0
  Cl  Cl6  1  0.84  0.64  0.56  1.0
  Cl  Cl7  1  0.0  0.28  0.33  1.0

data_Mn2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   16.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2Cl
_chemical_formula_sum   'Mn16 Cl8'
_cell_volume   472.18
_cell_formula_units_Z   8
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
  Mn  Mn0  1  0.0  0.77  0.67  1.0
  Mn  Mn1  1  0.0  0.28  0.54  1.0
  Mn  Mn2  1  0.0  0.28  0.79  1.0
  Mn  Mn3  1  0.15  0.88  0.22  1.0
  Mn  Mn4  1  0.31  0.04  0.67  1.0
  Mn  Mn5  1  0.42  0.46  0.0  1.0
  Mn  Mn6  1  0.42  0.46  0.44  1.0
  Mn  Mn7  1  0.53  0.88  0.22  1.0
  Mn  Mn8  1  0.58  0.46  0.0  1.0
  Mn  Mn9  1  0.58  0.46  0.44  1.0
  Mn  Mn10  1  0.69  0.04  0.67  1.0
  Mn  Mn11  1  0.84  0.0  0.0  1.0
  Mn  Mn12  1  0.84  0.0  0.44  1.0
  Mn  Mn13  1  0.84  0.15  0.22  1.0
  Mn  Mn14  1  0.84  0.64  0.1  1.0
  Mn  Mn15  1  0.84  0.64  0.35  1.0
  Cl  Cl16  1  0.0  0.0  0.34  1.0
  Cl  Cl17  1  0.0  0.0  0.55  1.0
  Cl  Cl18  1  0.0  0.0  0.89  1.0
  Cl  Cl19  1  0.0  0.0  1.0  1.0
  Cl  Cl20  1  0.0  0.28  0.11  1.0
  Cl  Cl21  1  0.0  0.28  0.33  1.0
  Cl  Cl22  1  0.84  0.64  0.56  1.0
  Cl  Cl23  1  0.84  0.64  0.78  1.0

Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Mn Cl Cl Cl Cl Cl Cl Cl Cl