data_global
_amcsd_formula_title '(C2N2H10)2Sc4(HPO4)8'
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 0012218
_chemical_formula_sum 'Sc P2 O8 N C H7'
_cell_length_a 9.4111
_cell_length_b 9.1066
_cell_length_c 9.6950
_cell_angle_alpha 90
_cell_angle_beta 117.272
_cell_angle_gamma 90
_cell_volume 738.531
_exptl_crystal_density_diffrn      2.410
_symmetry_space_group_name_H-M 'P 1 2/n 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-x,y,1/2-z'
  '1/2+x,-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
Sc1  -0.25000   0.39364   0.25000   0.00416
Sc2   0.25000   0.11746   0.25000   0.00395
P1  -0.16828   0.10162   0.06395   0.00476
P2   0.35592   0.34309   0.02725   0.00506
O1  -0.26632   0.22278   0.09113   0.00840
O2  -0.25286   0.05986  -0.10818   0.00720
O3  -0.15941  -0.03650   0.16485   0.00990
O4   0.00394   0.14504   0.11785   0.00880
O5   0.25602   0.26612   0.09126   0.00820
O6   0.41231   0.22249  -0.05687   0.01220
O7   0.50552   0.41304   0.15275   0.00790
O8   0.24952   0.44982  -0.09639   0.00970
N  -0.05690   0.29540  -0.19310   0.01130
C  -0.16810   0.40700  -0.17970   0.01140
H1A   0.01580   0.26610  -0.09660   0.01700
H1B  -0.00500   0.33630  -0.24300   0.01700
H1C  -0.11430   0.21640  -0.24780   0.01700
H1D  -0.12010   0.50590  -0.16740   0.01400
H1E  -0.18040   0.38580  -0.08560   0.01400
H3A  -0.25090  -0.07370   0.13200   0.01200
H6A   0.51110   0.20860  -0.00490   0.01500
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
Sc1 0.00490 0.00370 0.00360 0.00000 0.00165 0.00000
Sc2 0.00520 0.00330 0.00340 0.00000 0.00192 0.00000
P1 0.00540 0.00450 0.00430 0.00008 0.00219 -0.00100
P2 0.00520 0.00500 0.00450 -0.00018 0.00182 0.00054
O1 0.00860 0.00820 0.00810 0.00140 0.00360 -0.00290
O2 0.00930 0.00700 0.00420 0.00030 0.00220 -0.00220
O3 0.01340 0.00830 0.00880 -0.00180 0.00560 0.00160
O4 0.00590 0.01040 0.01000 -0.00100 0.00340 -0.00140
O5 0.00930 0.00830 0.00810 -0.00080 0.00490 0.00360
O6 0.00820 0.01350 0.01410 0.00010 0.00450 -0.00640
O7 0.00650 0.00870 0.00730 -0.00100 0.00210 -0.00170
O8 0.00810 0.01040 0.00910 0.00070 0.00260 0.00510
N 0.00870 0.01180 0.01290 -0.00190 0.00460 -0.00120
C 0.01430 0.00860 0.01150 -0.00100 0.00600 -0.00170