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 4
;
_database_code_amcsd 0020074
_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 12.3530
_cell_length_b 12.3530
_cell_length_c 7.3594
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1123.019
_exptl_crystal_density_diffrn      1.983
_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   0.19937   0.00000   1.00000   0.01599
C1   0.55331   0.24264  -0.10552   1.00000   0.01820
O1   0.64339   0.24550  -0.18258   1.00000   0.02200
O2   0.46294   0.23755  -0.18011   1.00000   0.03800
OW1   0.11452   0.14548   0.00000   1.00000   0.03720
OW2   0.38230   0.01879   0.00000   1.00000   0.04040
Wat3   0.00000   0.00000  -0.35100   0.19000   0.09700
Wat31   0.00000   0.00000  -0.26800   0.20000   0.09100
H1   0.07600   0.15400  -0.10600   1.00000   0.11200
H2   0.39200  -0.00400   0.11900   1.00000   0.15800
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 0.01651 0.01755 0.01390 0.00147 0.00000 0.00000
C1 0.01760 0.02320 0.01390 -0.00140 -0.00030 0.00120
O1 0.01720 0.03300 0.01560 -0.00320 0.00220 -0.00140
O2 0.01770 0.07930 0.01700 -0.00570 -0.00340 0.00770
OW1 0.02310 0.05750 0.03120 -0.00400 0.00000 0.00000
OW2 0.05010 0.03290 0.03830 0.01530 0.00000 0.00000