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 13
;
_database_code_amcsd 0020083
_chemical_compound_source 'oxalic renal stones of St. Petersburg citizens aged 24-65 years'
_chemical_formula_sum 'Ca C2 O6.26 H4.52'
_cell_length_a 12.3622
_cell_length_b 12.3622
_cell_length_c 7.3603
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1124.830
_exptl_crystal_density_diffrn      1.994
_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   0.30065   0.19917   0.50000   1.00000   0.01527
C1   0.25769  -0.05337   0.39469   1.00000   0.01790
O1   0.25436  -0.14343   0.31719   1.00000   0.02099
O2   0.26318   0.03699   0.31989   1.00000   0.03700
OW1   0.35309   0.38568   0.50000   1.00000   0.03660
OW2   0.48147   0.11761   0.50000   1.00000   0.03930
Wat3   0.50000   0.50000   0.15400   0.26000   0.09500
Wat31   0.50000   0.50000   0.23400   0.26000   0.08100
H1   0.33900   0.42400   0.39400   1.00000   0.12500
H2   0.50300   0.10500   0.38000   1.00000   0.17500
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 0.01689 0.01595 0.01298 0.00139 0.00000 0.00000
C1 0.02390 0.01660 0.01310 -0.00090 -0.00150 0.00060
O1 0.03150 0.01650 0.01500 -0.00320 0.00100 -0.00250
O2 0.07810 0.01640 0.01660 -0.00470 -0.00670 0.00310
OW1 0.05890 0.02170 0.02920 -0.00500 0.00000 0.00000
OW2 0.03250 0.04920 0.03630 0.01500 0.00000 0.00000