data_Zr9ScO20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36
_cell_length_b   7.33
_cell_length_c   8.13
_cell_angle_alpha   77.14
_cell_angle_beta   75.23
_cell_angle_gamma   72.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr9ScO20
_chemical_formula_sum   'Zr9 Sc1 O20'
_cell_volume   345.05
_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
  Zr  Zr0  1  0.08  0.26  0.74  1.0
  Zr  Zr1  1  0.28  0.43  0.57  1.0
  Zr  Zr2  1  0.16  0.72  0.72  1.0
  Zr  Zr3  1  0.36  0.9  0.12  1.0
  Zr  Zr4  1  0.18  0.96  0.59  1.0
  Zr  Zr5  1  0.28  0.34  0.65  1.0
  Zr  Zr6  1  0.49  0.37  0.1  1.0
  Zr  Zr7  1  0.36  0.78  0.19  1.0
  Zr  Zr8  1  0.44  0.31  0.2  1.0
  Sc  Sc9  1  0.18  0.84  0.65  1.0
  O  O10  1  0.47  0.45  0.35  1.0
  O  O11  1  0.54  0.89  0.88  1.0
  O  O12  1  0.06  0.77  0.45  1.0
  O  O13  1  0.91  0.5  0.22  1.0
  O  O14  1  0.24  0.34  0.45  1.0
  O  O15  1  0.21  0.94  0.77  1.0
  O  O16  1  0.35  0.21  0.99  1.0
  O  O17  1  0.54  0.79  0.98  1.0
  O  O18  1  0.32  0.17  0.1  1.0
  O  O19  1  0.27  0.42  0.3  1.0
  O  O20  1  0.08  0.68  0.54  1.0
  O  O21  1  0.4  0.61  0.64  1.0
  O  O22  1  0.6  0.23  0.54  1.0
  O  O23  1  0.22  0.81  0.89  1.0
  O  O24  1  0.16  0.13  0.09  1.0
  O  O25  1  0.67  0.06  0.22  1.0
  O  O26  1  0.27  0.29  0.42  1.0
  O  O27  1  0.41  0.57  0.65  1.0
  O  O28  1  0.4  0.54  0.79  1.0
  O  O29  1  0.47  0.97  0.32  1.0

data_Zr9ScO20
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.36
_cell_length_b   7.33
_cell_length_c   8.13
_cell_angle_alpha   77.14
_cell_angle_beta   75.23
_cell_angle_gamma   72.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr9ScO20
_chemical_formula_sum   'Zr9 Sc1 O20'
_cell_volume   345.05
_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
  Zr  Zr0  1  0.08  0.26  0.74  1.0
  Zr  Zr1  1  0.16  0.72  0.72  1.0
  Zr  Zr2  1  0.18  0.96  0.59  1.0
  Zr  Zr3  1  0.28  0.43  0.57  1.0
  Zr  Zr4  1  0.28  0.34  0.65  1.0
  Zr  Zr5  1  0.36  0.78  0.19  1.0
  Zr  Zr6  1  0.36  0.9  0.12  1.0
  Zr  Zr7  1  0.44  0.31  0.2  1.0
  Zr  Zr8  1  0.49  0.37  0.1  1.0
  Sc  Sc9  1  0.18  0.84  0.65  1.0
  O  O10  1  0.06  0.77  0.45  1.0
  O  O11  1  0.08  0.68  0.54  1.0
  O  O12  1  0.16  0.13  0.09  1.0
  O  O13  1  0.21  0.94  0.77  1.0
  O  O14  1  0.22  0.81  0.89  1.0
  O  O15  1  0.24  0.34  0.45  1.0
  O  O16  1  0.27  0.42  0.3  1.0
  O  O17  1  0.27  0.29  0.42  1.0
  O  O18  1  0.32  0.17  0.1  1.0
  O  O19  1  0.35  0.21  0.99  1.0
  O  O20  1  0.4  0.54  0.79  1.0
  O  O21  1  0.4  0.61  0.64  1.0
  O  O22  1  0.41  0.57  0.65  1.0
  O  O23  1  0.47  0.45  0.35  1.0
  O  O24  1  0.47  0.97  0.32  1.0
  O  O25  1  0.54  0.89  0.88  1.0
  O  O26  1  0.54  0.79  0.98  1.0
  O  O27  1  0.6  0.23  0.54  1.0
  O  O28  1  0.67  0.06  0.22  1.0
  O  O29  1  0.91  0.5  0.22  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Zr Sc O O O O O O O O O O O O O O O O O O O O
Zr Zr Zr Zr Zr Zr Zr Zr Zr Sc O O O O O O O O O O O O O O O O O O O O 0 5 o o o 1 5 o o o 1 10 o o o 1 22 o o o 2 9 o o o 3 7 o o o 4 9 o o o 5 22 o o o 6 8 o o o 6 13 - o o 8 10 o o o 8 13 - o o 8 19 o o o 9 15 o o o 10 19 o o o 10 26 o o o 10 14 o o o 10 13 o o o 10 22 o o o 11 17 o o o 12 20 o o o 12 13 - o o 13 17 o o - 13 24 + o o 13 18 + o o 13 16 + o - 13 26 + o o 13 19 + o o 13 14 + o o 14 26 o o o 14 19 o o o 14 22 o o o 15 23 o o o 16 18 o o + 16 24 o o + 18 24 o o o 19 26 o o o 21 27 o o o 21 28 o o o 22 26 o o o 25 29 o - o 27 28 o o o 