data_global
_chemical_name_mineral 'Dietzeite'
loop_
_publ_author_name
'Burns P C'
'Hawthorne F C'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 31 
_journal_year 1993
_journal_page_first 313
_journal_page_last 319
_publ_section_title
;
 The crystal structure of dietzeite, Ca2H20(IO3)2(CrO4), a heteropolyhedral
 framework mineral
;
_database_code_amcsd 0005297
_chemical_formula_sum 'I2 Cr Ca2 O11 H2'
_cell_length_a 10.118
_cell_length_b 7.238
_cell_length_c 13.965
_cell_angle_alpha 90
_cell_angle_beta 106.62
_cell_angle_gamma 90
_cell_volume 979.988
_exptl_crystal_density_diffrn      3.822
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-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
I1   0.05005   0.20302   0.77376   1.00000   0.00950
I2   0.25614   0.23921   0.57448   1.00000   0.01030
Cr   0.43076  -0.20290   0.57850   1.00000   0.01130
Ca1   0.69940   0.08520   0.70392   1.00000   0.01190
Ca2   0.89940   0.25630   0.48855   1.00000   0.01170
O1   0.12680   0.40820   0.84130   1.00000   0.01630
O2  -0.05040   0.30570   0.65810   1.00000   0.01740
O3   0.27440   0.29990   0.70330   1.00000   0.01700
O4   0.46640  -0.00910   0.64560   1.00000   0.01790
O5   0.35240  -0.34670   0.63570   1.00000   0.02030
O6   0.12900   0.05950   0.56390   1.00000   0.01620
O7   0.68130   0.15380   0.53010   1.00000   0.01830
O8   0.86680   0.59100   0.49520   1.00000   0.01550
O9   0.90600   0.18310   0.82500   1.00000   0.01340
O10   0.57180  -0.29240   0.56560   1.00000   0.02670
Wat   0.61090   0.38660   0.68370   1.00000   0.03180
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
I1 0.01000 0.00840 0.01030 -0.00050 0.00340 0.00000
I2 0.01000 0.01030 0.01130 0.00120 0.00400 0.00200
Cr 0.00980 0.01280 0.01140 0.00020 0.00320 0.00270
Ca1 0.01080 0.01270 0.01120 0.00190 0.00140 0.00000
Ca2 0.01410 0.01040 0.01060 -0.00110 0.00360 -0.00150
O1 0.01890 0.01640 0.01380 -0.00910 0.00520 -0.00740
O2 0.02320 0.01460 0.01150 0.00280 0.00040 0.00090
O3 0.02330 0.01340 0.01320 -0.00200 0.00330 -0.00320
O4 0.01610 0.01780 0.01660 -0.00460 -0.00040 -0.00080
O5 0.02480 0.01720 0.02160 -0.00640 0.01130 0.00220
O6 0.01640 0.01170 0.02110 -0.00590 0.00660 -0.00390
O7 0.01770 0.02390 0.01170 0.00090 0.00140 0.00010
O8 0.01540 0.00990 0.01790 0.00380 -0.00050 0.00360
O9 0.01180 0.01720 0.01220 -0.00420 0.00490 -0.00240
O10 0.02400 0.03420 0.02770 0.01260 0.01660 0.01210
Wat 0.05850 0.02070 0.01920 0.01930 0.01590 0.00730