data_ScCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   6.84
_cell_length_c   6.84
_cell_angle_alpha   30.63
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCl5
_chemical_formula_sum   'Sc1 Cl5'
_cell_volume   142.28
_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
  Sc  Sc5  1  0.98  0.0  0.7  1.0
  Cl  Cl0  1  0.0  0.0  0.06  1.0
  Cl  Cl1  1  0.0  0.0  0.84  1.0
  Cl  Cl2  1  0.0  0.0  0.46  1.0
  Cl  Cl3  1  0.98  0.0  0.75  1.0
  Cl  Cl4  1  0.98  0.0  0.4  1.0

data_ScCl5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   5.96
_cell_length_c   6.84
_cell_angle_alpha   90.0
_cell_angle_beta   105.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCl5
_chemical_formula_sum   'Sc1 Cl5'
_cell_volume   142.28
_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
  Sc  Sc0  1  0.3  0.98  0.3  1.0
  Cl  Cl1  1  0.16  0.0  0.16  1.0
  Cl  Cl2  1  0.25  0.98  0.25  1.0
  Cl  Cl3  1  0.54  0.0  0.54  1.0
  Cl  Cl4  1  0.6  0.98  0.6  1.0
  Cl  Cl5  1  0.94  0.0  0.94  1.0

Sc Cl Cl Cl Cl Cl