data_[Sc2H28Cl6O14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  H  2.2000  0.2500  0.0000
  Cl  3.1600  1.0000  0.7800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.4854]
_cell_length_b [8.5237]
_cell_length_c [11.3168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.4156]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [ScH14Cl3O7]
_chemical_formula_sum '[Sc2 H28 Cl6 O14]'
_cell_volume [539.4971]
_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  2  0.0000  0.4583  0.7500  1
  H  H1  4  0.1595  0.2495  0.3116  1
  H  H2  4  0.2556  0.0711  0.8305  1
  H  H3  4  0.3137  0.3192  0.9957  1
  H  H4  4  0.3291  0.0681  0.7964  1
  H  H5  4  0.3638  0.4511  0.7659  1
  H  H6  4  0.3758  0.3960  0.8223  1
  H  H7  4  0.4666  0.1282  0.4293  1
  Cl  Cl8  4  0.0779  0.1604  0.5331  1
  Cl  Cl9  2  0.5000  0.2379  0.2500  1
  O  O10  4  0.1540  0.3615  0.9240  1
  O  O11  4  0.2100  0.0234  0.5036  1
  O  O12  4  0.4303  0.2375  0.4002  1
  O  O13  2  0.0000  0.3071  0.2500  1
]