data_ScHO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   4.01
_cell_length_c   26.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScHO2
_chemical_formula_sum   'Sc2 H2 O4'
_cell_volume   342.45
_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  0.5  0.74  0.08  1.0
  Sc  Sc7  1  0.0  0.24  0.15  1.0
  H  H0  1  1.0  0.6  1.0  1.0
  H  H1  1  0.5  0.1  0.24  1.0
  O  O2  1  0.5  0.24  0.1  1.0
  O  O3  1  0.0  0.73  0.03  1.0
  O  O4  1  0.0  0.74  0.13  1.0
  O  O5  1  0.5  0.23  0.21  1.0

Sc Sc H H O O O O 0 5 o o o 0 5 + o o 0 6 o o o 0 6 + o o 0 4 o + o 0 4 o o o 1 4 - o o 1 4 o o o 1 7 - o o 1 7 o o o 1 6 o o o 1 6 o - o 2 5 + o + 3 7 o o o 
data_ScHO2
_symmetry_space_group_name_H-M   Pmn2_1
_cell_length_a   3.28
_cell_length_b   26.06
_cell_length_c   4.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   31
_chemical_formula_structural   ScHO2
_chemical_formula_sum   'Sc2 H2 O4'
_cell_volume   342.45
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x+1/2, -y, z+1/2'
  3  '-x, y, z'
  4  'x+1/2, -y, z+1/2'
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  0.0  0.46  0.24  1.0
  H  H1  2  0.0  0.62  0.6  1.0
  O  O2  2  0.0  0.48  0.74  1.0
  O  O3  2  0.0  0.59  0.73  1.0
