data_global
_chemical_name_mineral 'Grimselite'
loop_
_publ_author_name
'Li Y'
'Burns P C'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 39 
_journal_year 2001
_journal_page_first 1147
_journal_page_last 1151
_publ_section_title
;
 The crystal structure of synthetic grimselite, K3Na[(UO2)(CO3)3](H2O)
;
_database_code_amcsd 0005731
_chemical_formula_sum 'U K3 Na O12 C3 H2'
_cell_length_a 9.302
_cell_length_b 9.302
_cell_length_c 8.260
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 618.961
_exptl_crystal_density_diffrn      3.264
_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
U   0.66667   0.33333   0.75000   1.00000   0.01800
K   0.29210   0.00000   0.00000   1.00000   0.03700
Na   0.33333   0.66667   0.75000   1.00000   0.03100
O1   0.96940   0.47970   0.75000   1.00000   0.02900
O2   0.84850   0.63150   0.75000   1.00000   0.03000
O3   0.66667   0.33333   0.96730   1.00000   0.03100
O4   0.12740   0.75710   0.75000   1.00000   0.03600
Wat5   0.00000   0.00000   0.12770   0.50000   0.06300
C   0.98830   0.62820   0.75000   1.00000   0.02300
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
U 0.01800 0.01800 0.01700 0.00900 0.00000 0.00000
K 0.04200 0.03700 0.03100 0.01900 0.00400 0.00800
Na 0.03700 0.03700 0.01900 0.01800 0.00000 0.00000
O1 0.02500 0.02600 0.04100 0.01700 0.00000 0.00000
O2 0.02200 0.02800 0.03800 0.01200 0.00000 0.00000
O3 0.03800 0.03800 0.01600 0.01900 0.00000 0.00000
O4 0.02400 0.02500 0.04800 0.00500 0.00000 0.00000
Wat5 0.05700 0.05700 0.07500 0.02800 0.00000 0.00000
C 0.01600 0.02700 0.01700 0.00400 0.00000 0.00000