data_global
_chemical_name_mineral 'Kolbeckite'
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 0012220
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Sc P O6 H4'
_cell_length_a 5.4429
_cell_length_b 10.2513
_cell_length_c 8.9094
_cell_angle_alpha 90
_cell_angle_beta 90.253
_cell_angle_gamma 90
_cell_volume 497.111
_exptl_crystal_density_diffrn      2.351
_symmetry_space_group_name_H-M 'P 1 21/n 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-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   0.08910   0.33377   0.20230   0.00520
P   0.08640   0.34670  -0.18010   0.00550
O2   0.11650   0.49480  -0.18250   0.00830
O3   0.10680   0.29500  -0.01990   0.01960
O4  -0.16600   0.31260  -0.24820   0.01220
O5   0.28420   0.28520  -0.27550   0.01170
Wat1   0.39740   0.46200   0.20360   0.02610
Wat6   0.07460   0.36540   0.44420   0.03000
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 0.00290 0.00260 0.01010 0.00010 -0.00080 0.00080
P 0.00430 0.00440 0.00770 -0.00010 -0.00140 -0.00050
O2 0.00780 0.00800 0.00920 0.00020 0.00000 0.00010
O3 0.02090 0.01860 0.01920 0.00010 0.00000 0.00030
O4 0.01200 0.01190 0.01300 0.00040 -0.00080 -0.00050
O5 0.01120 0.01090 0.01300 -0.00020 0.00020 -0.00040
Wat1 0.02500 0.02500 0.02800 -0.00030 0.00010 -0.00030
Wat6 0.03000 0.03000 0.02900 0.00100 -0.00020 -0.00010