data_global
_chemical_name_mineral 'Wyartite'
loop_
_publ_author_name
'Hawthorne F C'
'Finch R J'
'Ewing R C'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 44 
_journal_year 2006
_journal_page_first 1379
_journal_page_last 1385
_publ_section_title
;
 The crystal structure of dehydrated wyartite, Ca(CO3)[U5+(U6+O2)2O4(OH)]
 (H2O)3
;
_database_code_amcsd 0006129
_chemical_compound_source 'Shinkolobwe mine, Shaba, Democratic Republic of Congo'
_chemical_formula_sum 'Ca U3 C.7 O13.66 H3.92'
_cell_length_a 11.2610
_cell_length_b 7.0870
_cell_length_c 16.8359
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1343.618
_exptl_crystal_density_diffrn      4.870
_symmetry_space_group_name_H-M 'P m c n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-x,y,z'
  '1/2+x,-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,1/2-y,1/2+z'
  'x,1/2-y,1/2+z'
  '-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_occupancy
_atom_site_U_iso_or_equiv
Ca1   0.25000   0.28810   0.44430   0.70000   0.03430
Ca2   0.25000   0.39410   0.45370   0.30000   0.01900
U1  -0.06061   0.88930   0.26385   1.00000   0.01130
U2   0.25000   0.89101   0.20930   1.00000   0.01120
C   0.25000   0.62110   0.53370   0.70000   0.04000
O1   0.11660   0.37120   0.33670   1.00000   0.02400
O2  -0.00550   0.90670   0.36470   1.00000   0.02420
O3   0.10870   0.70680   0.23260   1.00000   0.02130
O4   0.10320   0.06980   0.22120   1.00000   0.01650
O5  -0.25000   0.88740   0.31580   1.00000   0.01900
Wat1   0.25000   0.93140   0.35550   1.00000   0.04200
O7c   0.25000   0.62600   0.45880   0.70000   0.07200
O-H7   0.25000   0.62600   0.45880   0.30000   0.07200
O8c   0.25000   0.46800   0.57230   0.70000   0.09700
O-H8   0.25000   0.46800   0.57230   0.30000   0.09700
O9Ac   0.25000   0.74500   0.58520   0.70000   0.08300
O9B   0.25000   0.07400   0.51100   0.30000   0.08300
Wat2   0.05300   0.22200   0.48480   0.33000   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
Ca1 0.03120 0.05100 0.02000 0.00000 0.00000 0.00400
Ca2 0.02900 0.02200 0.00600 0.00000 0.00000 0.00300
U1 0.00770 0.00720 0.01900 -0.00010 0.00130 -0.00080
U2 0.00640 0.00750 0.01980 0.00000 0.00000 -0.00110
C 0.03100 0.01400 0.07600 0.00000 0.00000 0.01700
O1 0.01400 0.03200 0.02600 -0.00500 0.00000 0.00700
O2 0.02700 0.02600 0.02000 -0.00600 0.00400 -0.00300
O3 0.00900 0.01400 0.04100 0.00200 0.00100 -0.00100
O4 0.01400 0.00900 0.02600 0.00000 0.00300 0.00300
O5 0.00500 0.02700 0.02500 0.00000 0.00000 0.00400
Wat1 0.05700 0.05700 0.01200 0.00000 0.00000 0.00000
O7c 0.08100 0.08900 0.04400 0.00000 0.00000 -0.00400
O-H7 0.08100 0.08900 0.04400 0.00000 0.00000 -0.00400
O8c 0.10900 0.10500 0.07700 0.00000 0.00000 0.05000
O-H8 0.10900 0.10500 0.07700 0.00000 0.00000 0.05000