data_global
_chemical_name_mineral 'Liebigite'
loop_
_publ_author_name
'Mereiter K'
_journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_volume 30 
_journal_year 1982
_journal_page_first 277
_journal_page_last 288
_publ_section_title
;
 The crystal structure of liebigite, Ca2UO2(CO3)3*~11H2O
;
_database_code_amcsd 0015691
_chemical_compound_source 'Joachimsthal, Bohmen'
_chemical_formula_sum 'Ca2 U O22 C3 H22'
_cell_length_a 16.699
_cell_length_b 17.557
_cell_length_c 13.697
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 4015.746
_exptl_crystal_density_diffrn      2.410
_symmetry_space_group_name_H-M 'B b a 2'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,y,1/2+z'
  '1/2-x,1/2+y,z'
  '-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,z'
  '+x,1/2-y,1/2+z'
  '-x,-y,z'
  '1/2-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
Ca1   0.31411   0.20626   0.19102   0.02229
Ca2   0.00000   0.00000   0.38804   0.02001
Ca3   0.00000   0.00000  -0.02542   0.01735
U   0.23820   0.04408   0.00000   0.01646
O1   0.23920  -0.02790   0.09190   0.02660
O2   0.23760   0.11580  -0.09120   0.03293
C1   0.18050  -0.06570  -0.13760   0.02533
O11   0.25670  -0.05250  -0.12690   0.02913
O22   0.13530  -0.02240  -0.08540   0.02280
O13   0.15410  -0.11650  -0.19180   0.03926
C2   0.12490   0.13180   0.11020   0.01900
O21   0.10340   0.08090   0.04870   0.02660
O22   0.20170   0.13880   0.12160   0.02533
O23   0.07500   0.17180   0.15690   0.02913
C3   0.40420   0.07440   0.03310   0.02153
O31   0.34900   0.10810   0.08240   0.02786
O32   0.37930   0.02070  -0.02600   0.02786
O33   0.47760   0.08820   0.04140   0.02786
Wat11   0.32610   0.28430   0.04180   0.06713
Wat12   0.45870   0.21140   0.17040   0.03926
Wat13   0.18940   0.26900   0.23880   0.06459
Wat14   0.35330   0.31000   0.29430   0.05826
Wat21   0.10260   0.00150   0.26290   0.03546
Wat22   0.00730   0.13310   0.33610   0.03546
Wat31   0.06250  -0.08980   0.09370   0.02913
Wat32   0.01010   0.09900  -0.14860   0.03546
Wat41   0.10930   0.41740   0.18460   0.07092
Wat42   0.52390   0.26000  -0.05090   0.12285
Wat43   0.31550  -0.19210  -0.05360   0.17731
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 0.02160 0.02160 0.02360 -0.00040 -0.00380 0.00060
Ca2 0.01400 0.02790 0.01830 0.00390 0.00000 0.00000
Ca3 0.01240 0.02250 0.01700 -0.00010 0.00000 0.00000
U 0.01080 0.02120 0.01740 -0.00110 0.00130 -0.00330
Wat42 0.23640 0.05590 0.07570 -0.01720 -0.00370 -0.00090
Wat43 0.10700 0.15990 0.26500 0.06330 0.10500 0.11850