data_global
_chemical_name_mineral 'Grimselite'
loop_
_publ_author_name
'Plasil J'
'Fejfarova K'
'Skala R'
'Skoda R'
'Meisser N'
'Hlousek J'
'Cisarova I'
'Dusek M'
'Veselovsky F'
'Cejka J'
'Sejkora J'
'Ondrus P'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 76 
_journal_year 2012
_journal_page_first 443
_journal_page_last 453
_publ_section_title
;
 The crystal chemistry of the uranyl carbonate mineral grimselite,
 (K,Na)3Na[(UO2)(CO3)3](H2O), from Jachymov, Czech Republic
 Note: Sample A
;
_database_code_amcsd 0018908
_chemical_compound_source 'Jachymov, Czech Republic'
_chemical_formula_sum 'K2.463 Na1.537 U C3 O12 H2'
_cell_length_a 9.2507
_cell_length_b 9.2507
_cell_length_c 8.1788
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 606.135
_exptl_crystal_density_diffrn      3.286
_symmetry_space_group_name_H-M 'P -6 2 c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-x+y,1/2+z'
  '-x+y,-x,1/2-z'
  'y,x,-z'
  '-y,x-y,z'
  'x-y,-y,1/2+z'
  'x,y,1/2-z'
  '-x,-x+y,-z'
  '-x+y,-x,z'
  'y,x,1/2+z'
  '-y,x-y,1/2-z'
  'x-y,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
K1   0.28970   0.00000   0.00000   0.82100   0.03550
Na1   0.28970   0.00000   0.00000   0.17900   0.03550
Na2   0.33333   0.66667   0.75000   1.00000   0.02830
U   0.66667   0.33333   0.75000   1.00000   0.01364
C   0.98870   0.62960   0.75000   1.00000   0.02400
O1   0.96970   0.48000   0.75000   1.00000   0.02820
O2   0.84970   0.63240   0.75000   1.00000   0.03140
O3   0.66667   0.33333   0.96860   1.00000   0.03520
O4   0.12930   0.75880   0.75000   1.00000   0.03410
Wat5   0.00000   0.00000   0.12200   0.50000   0.09000
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 0.04200 0.03350 0.02820 0.01680 0.00470 0.00950
Na1 0.04200 0.03350 0.02820 0.01680 0.00470 0.00950
Na2 0.03470 0.03470 0.01540 0.01730 0.00000 0.00000
U 0.01371 0.01371 0.01350 0.00000 0.00685 0.00000
C 0.01900 0.02100 0.03200 0.01000 0.00000 0.00000
O1 0.01540 0.02100 0.04990 0.01100 0.00000 0.00000
O2 0.02200 0.02500 0.05000 0.01380 0.00000 0.00000
O3 0.04510 0.04510 0.01550 0.02260 0.00000 0.00000
O4 0.02080 0.02200 0.05100 0.00450 0.00000 0.00000
Wat5 0.09300 0.09300 0.08400 0.04600 0.00000 0.00000