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 6
;
_database_code_amcsd 0020076
_chemical_compound_source 'oxalic renal stones of St. Petersburg citizens aged 24-65 years'
_chemical_formula_sum 'Ca C2 O6.195 H4.39'
_cell_length_a 12.3542
_cell_length_b 12.3542
_cell_length_c 7.3604
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1123.390
_exptl_crystal_density_diffrn      1.982
_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   0.30069   0.19934   0.00000   1.00000   0.01606
C1   0.55340   0.24262  -0.10546   1.00000   0.01860
O1   0.64342   0.24543  -0.18270   1.00000   0.02190
O2   0.46289   0.23760  -0.18008   1.00000   0.03820
OW1   0.11447   0.14546   0.00000   1.00000   0.03720
OW2   0.38228   0.01872   0.00000   1.00000   0.04020
Wat3   0.00000   0.00000  -0.34700   0.21000   0.10200
Wat31   0.00000   0.00000  -0.26600   0.18000   0.08200
H1   0.07500   0.15400  -0.10500   1.00000   0.12200
H2   0.39200  -0.00500   0.11900   1.00000   0.15500
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 0.01679 0.01794 0.01344 0.00150 0.00000 0.00000
C1 0.01760 0.02400 0.01410 -0.00130 -0.00050 0.00170
O1 0.01720 0.03330 0.01520 -0.00310 0.00240 -0.00110
O2 0.01830 0.07940 0.01670 -0.00510 -0.00320 0.00760
OW1 0.02280 0.05700 0.03170 -0.00480 0.00000 0.00000
OW2 0.04910 0.03360 0.03790 0.01490 0.00000 0.00000