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 17
;
_database_code_amcsd 0020087
_chemical_compound_source 'oxalic renal stones of St. Petersburg citizens aged 24-65 years'
_chemical_formula_sum 'Ca C2 O6.345 H4.69'
_cell_length_a 12.3783
_cell_length_b 12.3783
_cell_length_c 7.3659
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1128.620
_exptl_crystal_density_diffrn      2.005
_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   0.30101   0.19933   0.00000   1.00000   0.01540
C1   0.55357   0.24199  -0.10522   1.00000   0.01790
O1   0.64335   0.24591  -0.18276   1.00000   0.02090
O2   0.46321   0.23601  -0.17976   1.00000   0.03720
OW1   0.11438   0.14833   0.00000   1.00000   0.03730
OW2   0.38290   0.01879   0.00000   1.00000   0.04020
Wat3   0.00000   0.00000  -0.35500   0.29000   0.09700
Wat31   0.00000   0.00000  -0.27300   0.40000   0.07700
H1   0.07890   0.15700  -0.10700   1.00000   0.09400
H2   0.37900  -0.00600   0.11900   1.00000   0.15400
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 0.01604 0.01712 0.01310 0.00131 0.00000 0.00000
C1 0.01720 0.02230 0.01430 -0.00080 -0.00060 0.00130
O1 0.01690 0.03120 0.01470 -0.00310 0.00250 -0.00090
O2 0.01710 0.07870 0.01590 -0.00530 -0.00300 0.00660
OW1 0.02180 0.06280 0.02730 -0.00640 0.00000 0.00000
OW2 0.04980 0.03210 0.03850 0.01530 0.00000 0.00000