data_global
_chemical_name_mineral 'Weddellite'
loop_
_publ_author_name
'Izatulina A'
'Gurzhiy V'
'Frank-Kamenetskaya O'
_journal_name_full 'American Mineralogist'
_journal_volume 99 
_journal_year 2014
_journal_page_first 2
_journal_page_last 7
_publ_section_title
;
 Weddellite from renal stones: Structure refinement and dependence of
 crystal chemical features on H2O content.
 Note: Sample 7
;
_database_code_amcsd 0020077
_chemical_compound_source 'oxalic renal stones of St. Petersburg citizens aged 24-65 years'
_chemical_formula_sum 'Ca C2 O6.235 H4.47'
_cell_length_a 12.3565
_cell_length_b 12.3565
_cell_length_c 7.3592
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1123.625
_exptl_crystal_density_diffrn      1.990
_symmetry_space_group_name_H-M 'I 4/m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  'y,-x,-z'
  '1/2+y,1/2-x,1/2-z'
  '-y,x,z'
  '1/2-y,1/2+x,1/2+z'
  'x,y,-z'
  '1/2+x,1/2+y,1/2-z'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  '-y,x,-z'
  '1/2-y,1/2+x,1/2-z'
  'y,-x,z'
  '1/2+y,1/2-x,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-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   0.30078   0.19934   0.00000   1.00000   0.01578
C1   0.55350   0.24262  -0.10543   1.00000   0.01810
O1   0.64335   0.24568  -0.18276   1.00000   0.02140
O2   0.46306   0.23712  -0.18010   1.00000   0.03730
OW1   0.11452   0.14623   0.00000   1.00000   0.03710
OW2   0.38269   0.01887   0.00000   1.00000   0.03950
Wat3   0.00000   0.00000  -0.36000   0.18000   0.10000
Wat31   0.00000   0.00000  -0.27700   0.29000   0.08900
H1   0.07700   0.15500  -0.10700   1.00000   0.10800
H2   0.38500  -0.01000   0.11800   1.00000   0.15100
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 0.01630 0.01740 0.01370 0.00131 0.00000 0.00000
C1 0.01690 0.02370 0.01390 -0.00090 -0.00050 0.00130
O1 0.01680 0.03200 0.01530 -0.00340 0.00240 -0.00090
O2 0.01740 0.07790 0.01660 -0.00470 -0.00330 0.00710
OW1 0.02280 0.05900 0.02940 -0.00520 0.00000 0.00000
OW2 0.04890 0.03210 0.03750 0.01490 0.00000 0.00000