data_global
_chemical_name_mineral 'Lautarite'
loop_
_publ_author_name
'Ghose S'
'Wan C'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 34 
_journal_year 1978
_journal_page_first 84
_journal_page_last 88
_publ_section_title
;
 The crystal structure of synthetic lautarite, Ca(IO3)2
 Note: Biso(O1) corrected
;
_database_code_amcsd 0009623
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca I2 O6'
_cell_length_a 7.1432
_cell_length_b 11.297
_cell_length_c 7.2804
_cell_angle_alpha 90
_cell_angle_beta 106.35
_cell_angle_gamma 90
_cell_volume 563.746
_exptl_crystal_density_diffrn      4.594
_symmetry_space_group_name_H-M 'P 1 21/n 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-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_U_iso_or_equiv
Ca   0.77440   0.09843   0.00640   0.00906
I1   0.23138   0.07390   0.46486   0.00869
I2   0.76040   0.28536   0.44618   0.00814
O1  -0.02904   0.09112   0.34813   0.01579
O2   0.30628  -0.03936   0.32746   0.01682
O3   0.32176   0.20510   0.37796   0.01729
O4   0.65225   0.24528   0.19753   0.01649
O5   0.93334   0.39066   0.40685   0.01967
O6   0.59174   0.39804   0.47438   0.01339
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
Ca 0.00912 0.00886 0.00999 0.00165 0.00400 0.00044
I1 0.01112 0.00731 0.00863 -0.00043 0.00442 -0.00056
I2 0.00962 0.00724 0.00841 -0.00020 0.00383 0.00072
O1 0.01435 0.01739 0.01441 0.00180 0.00201 -0.00344
O2 0.02509 0.01274 0.01234 0.00553 0.00483 -0.00564
O3 0.02309 0.00989 0.02334 -0.00337 0.01380 -0.00080
O4 0.01864 0.01946 0.01174 0.00267 0.00480 -0.00280
O5 0.01421 0.01907 0.02403 -0.00526 0.00255 0.01004
O6 0.01566 0.00931 0.01726 0.00330 0.00793 -0.00132