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 2
;
_database_code_amcsd 0020072
_chemical_compound_source 'oxalic renal stones of St. Petersburg citizens aged 24-65 years'
_chemical_formula_sum 'Ca C2 O6.2 H4.4'
_cell_length_a 12.3543
_cell_length_b 12.3543
_cell_length_c 7.3547
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1122.538
_exptl_crystal_density_diffrn      1.985
_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   0.30058   0.19919   0.50000   1.00000   0.01372
C1   0.25786  -0.05338   0.39480   1.00000   0.01660
O1   0.25476  -0.14355   0.31730   1.00000   0.01970
O2   0.26310   0.03702   0.32000   1.00000   0.03620
OW1   0.35390   0.38520   0.50000   1.00000   0.03490
OW2   0.48160   0.11730   0.50000   1.00000   0.03830
Wat3   0.50000   0.50000   0.13300   0.11000   0.06000
Wat31   0.50000   0.50000   0.21800   0.29000   0.08500
H1   0.33600   0.42100   0.59900   1.00000   0.10000
H2   0.50100   0.12500   0.39100   1.00000   0.22000
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 0.01520 0.01430 0.01160 0.00180 0.00000 0.00000
C1 0.02180 0.01610 0.01190 -0.00140 -0.00130 0.00040
O1 0.03030 0.01520 0.01370 -0.00330 0.00110 -0.00300
O2 0.07650 0.01570 0.01650 -0.00450 -0.00720 0.00270
OW1 0.05240 0.02230 0.03000 -0.00290 0.00000 0.00000
OW2 0.03160 0.04880 0.03450 0.01460 0.00000 0.00000