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 1
;
_database_code_amcsd 0020071
_chemical_compound_source 'oxalic renal stones of St. Petersburg citizens aged 24-65 years'
_chemical_formula_sum 'Ca C2 O6.135 H4.27'
_cell_length_a 12.3363
_cell_length_b 12.3363
_cell_length_c 7.3448
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1117.763
_exptl_crystal_density_diffrn      1.980
_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   0.69940   0.19936   0.50000   1.00000   0.01288
C1   0.74239  -0.05333   0.39450   1.00000   0.01570
O1   0.74513  -0.14369   0.31730   1.00000   0.01920
O2   0.73769   0.03708   0.32010   1.00000   0.03520
OW1   0.64490   0.38540   0.50000   1.00000   0.03260
OW2   0.51860   0.11750   0.50000   1.00000   0.03660
Wat3   0.50000   0.50000   0.14000   0.09000   0.09000
Wat31   0.50000   0.50000   0.21900   0.18000   0.08000
H1   0.66800   0.42400   0.40300   1.00000   0.10600
H2   0.50000   0.11300   0.39600   1.00000   0.24000
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 0.01440 0.01310 0.01110 -0.00140 0.00000 0.00000
C1 0.02100 0.01410 0.01210 0.00080 0.00200 0.00030
O1 0.03080 0.01440 0.01240 0.00340 -0.00170 -0.00250
O2 0.07620 0.01460 0.01470 0.00420 0.00730 0.00220
OW1 0.04720 0.02140 0.02920 0.00040 0.00000 0.00000
OW2 0.03060 0.04520 0.03390 -0.01390 0.00000 0.00000