data_global
_chemical_name_mineral 'Geschieberite'
loop_
_publ_author_name
'Alekseev E V'
'Suleimanov E V'
'Chuprunov E V'
'Marychev M O'
'Ivanov V A'
'Fukin G K'
_journal_name_full 'Crystallography Reports'
_journal_volume 51 
_journal_year 2006
_journal_page_first 29
_journal_page_last 33
_publ_section_title
;
 Crystal structure and nonlinear optical properties of the K2UO2(SO4)2*2H2O
 compound at 293 K
;
_database_code_amcsd 0020465
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'K2 U S2 O12 H4'
_cell_length_a 13.773
_cell_length_b 7.288
_cell_length_c 11.556
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1159.964
_exptl_crystal_density_diffrn      3.300
_symmetry_space_group_name_H-M 'P n a 21'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,1/2+z'
  '-x,-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
K1   0.93060  -0.23782   0.54651   0.02630
K2   0.92862  -0.23892   0.97288   0.02100
U1   0.74481   0.08562   0.76040   0.00437
S1   0.82327   0.25669   0.47873   0.00600
S2   0.82366   0.25576   1.03854   0.00670
O1   0.87220   0.06770   0.76030   0.01550
O2   0.61720   0.10290   0.76330   0.01300
O3   0.75210   0.19470   0.95070   0.01040
O4   0.75290   0.22080   0.57690   0.00500
O5   0.76820   0.32730   0.38250   0.01710
O6   0.75710   0.32880   1.13540   0.00230
Wat7   0.73560   0.43110   0.76370   0.01520
O8   0.89430   0.39380   0.51040   0.01140
O9   0.86620   0.08210   0.43880   0.01190
O10   0.89010   0.39090   0.99100   0.01730
O11   0.87850   0.09460   1.07580   0.01300
Wat12   0.93060  -0.39960   0.75790   0.02960
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
K1 0.00920 0.02450 0.04530 0.00160 -0.00340 0.00330
K2 0.01620 0.01000 0.03690 -0.00070 0.00110 -0.00580
U1 0.00702 0.00439 0.00171 -0.00029 0.00187 0.00210
S1 0.00850 0.00450 0.00500 0.00050 0.00010 0.00100
S2 0.00880 0.00580 0.00540 -0.00100 -0.00020 -0.00130
O1 0.01460 0.01620 0.01570 -0.00020 0.00000 -0.00010
O2 0.01270 0.01360 0.01270 -0.00080 0.00000 0.00000
O3 0.01150 0.01030 0.00950 -0.00070 -0.00090 -0.00020
O4 0.00640 0.00420 0.00440 -0.00020 0.00150 0.00040
O5 0.01770 0.01710 0.01650 0.00040 0.00020 0.00120
O6 0.00310 0.00260 0.00110 0.00020 -0.00050 -0.00150
Wat7 0.01720 0.01370 0.01470 0.00070 -0.00030 0.00040
O8 0.01140 0.01080 0.01180 -0.00190 -0.00080 -0.00020
O9 0.01210 0.01100 0.01270 0.00150 0.00010 -0.00180
O10 0.01750 0.01660 0.01770 -0.00150 0.00100 0.00030
O11 0.01300 0.01210 0.01400 0.00080 0.00000 0.00130
Wat12 0.02720 0.03480 0.02670 0.00420 0.00100 0.00400