data_global
_amcsd_formula_title 'Sc4(HPO4)8*4(H3O)'
loop_
_publ_author_name
'Bull I'
'Young V'
'Teat S J'
'Peng L'
'Grey C P'
'Parise J B'
_journal_name_full 'Chemistry of Materials'
_journal_volume 15 
_journal_year 2003
_journal_page_first 3818
_journal_page_last 3825
_publ_section_title
;
 Hydrothermal synthesis and structural characterization of four scandium
 phosphate frameworks
;
_database_code_amcsd 0012219
_chemical_formula_sum 'Sc P2 O9 H5'
_cell_length_a 5.3048
_cell_length_b 8.8230
_cell_length_c 14.779
_cell_angle_alpha 90
_cell_angle_beta 95.685
_cell_angle_gamma 90
_cell_volume 688.318
_exptl_crystal_density_diffrn      2.470
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sc   0.23980   0.46362   0.35060   0.00502
P1   0.77610   0.66159   0.44067   0.00540
O1   0.58570   0.54690   0.40207   0.00990
O2   0.75810   0.69060   0.54104   0.00730
O3   0.04630   0.62270   0.42201   0.00850
O4   0.70830   0.82160   0.39442   0.00990
P2   0.28390   0.74173   0.19024   0.00570
O5   0.23360   0.59280   0.23510   0.00880
O6   0.55550   0.79730   0.21704   0.00720
O7   0.09210   0.86200   0.20752   0.00740
O8   0.26180   0.69920   0.08477   0.00820
O9   0.22220   0.00110   0.38820   0.03470
H4A   0.68370   0.81080   0.33780   0.01200
H8A   0.27270   0.77840   0.05380   0.01000
H9A   0.24200   0.09310   0.40700   0.04200
H9B   0.34700  -0.05500   0.41000   0.04200
H9C   0.20400  -0.00300   0.32970   0.04200
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sc 0.00470 0.00530 0.00480 -0.00030 -0.00090 -0.00030
P1 0.00570 0.00570 0.00460 0.00020 -0.00040 0.00010
O1 0.00650 0.01180 0.01060 0.00020 -0.00250 -0.00160
O2 0.00950 0.00710 0.00510 0.00080 -0.00010 0.00040
O3 0.00620 0.00900 0.01050 0.00250 0.00150 -0.00250
O4 0.01550 0.00620 0.00740 0.00180 -0.00220 0.00180
P2 0.00530 0.00590 0.00550 -0.00010 -0.00120 0.00070
O5 0.00930 0.00810 0.00870 -0.00160 -0.00070 0.00340
O6 0.00470 0.00890 0.00760 -0.00160 -0.00180 0.00170
O7 0.00450 0.00870 0.00910 0.00160 0.00040 0.00010
O8 0.00960 0.00810 0.00650 0.00160 -0.00060 0.00170
O9 0.03800 0.03200 0.03260 0.01000 -0.00700 -0.00350