data_Sc2Cl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74
_cell_length_b   6.54
_cell_length_c   7.8
_cell_angle_alpha   55.2
_cell_angle_beta   52.85
_cell_angle_gamma   71.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Cl3
_chemical_formula_sum   'Sc4 Cl6'
_cell_volume   224.66
_cell_formula_units_Z   2
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
  Sc  Sc6  1  0.17  0.01  0.13  1.0
  Sc  Sc7  1  0.62  0.26  0.13  1.0
  Sc  Sc8  1  0.93  0.19  0.97  1.0
  Sc  Sc9  1  0.86  0.07  0.97  1.0
  Cl  Cl0  1  0.62  0.11  0.78  1.0
  Cl  Cl1  1  0.17  0.16  0.78  1.0
  Cl  Cl2  1  0.47  0.29  0.63  1.0
  Cl  Cl3  1  0.32  0.98  0.63  1.0
  Cl  Cl4  1  0.09  0.45  0.66  1.0
  Cl  Cl5  1  0.4  0.63  0.82  1.0

data_Sc2Cl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.54
_cell_length_b   6.54
_cell_length_c   6.74
_cell_angle_alpha   108.06
_cell_angle_beta   108.06
_cell_angle_gamma   111.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Cl3
_chemical_formula_sum   'Sc4 Cl6'
_cell_volume   224.66
_cell_formula_units_Z   2
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
  Sc  Sc0  1  0.01  0.87  0.71  1.0
  Sc  Sc1  1  0.07  0.03  0.16  1.0
  Sc  Sc2  1  0.19  0.03  0.1  1.0
  Sc  Sc3  1  0.26  0.87  0.25  1.0
  Cl  Cl4  1  0.11  0.22  0.6  1.0
  Cl  Cl5  1  0.16  0.22  0.05  1.0
  Cl  Cl6  1  0.29  0.37  0.9  1.0
  Cl  Cl7  1  0.45  0.34  0.24  1.0
  Cl  Cl8  1  0.63  0.18  0.79  1.0
  Cl  Cl9  1  0.98  0.37  0.05  1.0

Sc Sc Sc Sc Cl Cl Cl Cl Cl Cl
Sc Sc Sc Sc Cl Cl Cl Cl Cl Cl 0 5 o o - 0 3 - o - 0 2 - o - 0 6 o o - 0 4 o o - 1 3 o o - 1 2 o o - 2 3 o o o 2 5 + o o 2 8 + o o 3 5 + o o 4 6 o o o 5 8 o o o 5 7 o - o 5 6 o o o 7 9 o o o 