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 10
;
_database_code_amcsd 0020080
_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 12.3558
_cell_length_b 12.3558
_cell_length_c 7.3601
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1123.635
_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   0.30072   0.19935   0.00000   1.00000   0.01560
C1   0.55334   0.24250  -0.10556   1.00000   0.01830
O1   0.64344   0.24545  -0.18275   1.00000   0.02150
O2   0.46287   0.23739  -0.18010   1.00000   0.03780
OW1   0.11452   0.14576   0.00000   1.00000   0.03690
OW2   0.38231   0.01870   0.00000   1.00000   0.03950
Wat3   0.00000   0.00000  -0.34900   0.19000   0.09700
Wat31   0.00000   0.00000  -0.26900   0.20000   0.08500
H1   0.07600   0.15900  -0.10500   1.00000   0.10600
H2   0.38900  -0.00700   0.11900   1.00000   0.16400
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 0.01612 0.01716 0.01351 0.00145 0.00000 0.00000
C1 0.01720 0.02360 0.01400 -0.00130 -0.00040 0.00160
O1 0.01670 0.03250 0.01530 -0.00340 0.00230 -0.00120
O2 0.01690 0.07930 0.01710 -0.00510 -0.00280 0.00730
OW1 0.02190 0.05730 0.03150 -0.00370 0.00000 0.00000
OW2 0.04920 0.03220 0.03700 0.01470 0.00000 0.00000