data_global
_chemical_name_mineral 'Ichnusaite'
loop_
_publ_author_name
'Orlandi P'
'Biagioni C'
'Bindi L'
'Nestola F'
_journal_name_full 'American Mineralogist'
_journal_volume 99 
_journal_year 2014
_journal_page_first 2089
_journal_page_last 2094
_publ_section_title
;
 Ichnusaite, Th(MoO4)2*3H2O, the first natural thorium molybdate: occurrence,
 description, and crystal structure
;
_database_code_amcsd 0020407
_chemical_compound_source 'Su Seinargiu, Sarroch, Cagliari, Sardinia, Italy'
_chemical_formula_sum 'Th Mo2 O11 H6'
_cell_length_a 9.6797
_cell_length_b 10.3771
_cell_length_c 9.3782
_cell_angle_alpha 90
_cell_angle_beta 90.00
_cell_angle_gamma 90
_cell_volume 942.014
_exptl_crystal_density_diffrn      4.273
_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_U_iso_or_equiv
Th1   0.67809   0.46249   0.23640   0.01274
Mo1   0.57699   0.76567  -0.00921   0.01420
Mo2   0.71400   0.40507  -0.20735   0.01550
O1   0.54570   0.42770  -0.27100   0.02100
O2   0.82820   0.51880  -0.28230   0.02300
O3   0.69950   0.87130  -0.08520   0.01900
O4   0.72020   0.41950  -0.02050   0.02300
O5   0.77700   0.25010  -0.26410   0.01300
O7   0.44190   0.84580   0.07650   0.02100
O8   0.51010   0.65850  -0.13530   0.02100
O9   0.66800   0.66950   0.11120   0.03100
Wat6   0.86300   0.42810   0.43000   0.03100
Wat10   0.91620   0.53880   0.17500   0.03300
Wat11   0.03000   0.23110   0.53600   0.04200
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
Th1 0.02510 0.00350 0.00950 -0.00020 -0.00030 -0.00030
Mo1 0.02790 0.00340 0.01120 -0.00100 0.00210 -0.00050
Mo2 0.02820 0.00570 0.01250 -0.00080 0.00010 -0.00080
O1 0.01500 0.01600 0.03100 0.00300 0.00400 -0.00100
O2 0.03100 0.01400 0.02500 0.00200 -0.01400 0.00400
O3 0.02500 0.01900 0.01500 0.00700 -0.00200 0.00900
O4 0.04100 0.02200 0.00500 -0.00800 0.00900 -0.00200
O5 0.01100 0.01300 0.01700 -0.00200 0.01100 0.00200
O8 0.03000 0.01700 0.01400 0.00200 -0.00600 -0.00500
O9 0.06500 0.01200 0.01500 0.00200 0.00600 0.00400
Wat6 0.05500 0.02000 0.01900 0.00800 -0.00400 0.00000
Wat10 0.01300 0.04900 0.03900 0.00000 0.00700 0.01600
Wat11 0.04800 0.02900 0.04900 -0.00600 -0.00300 0.00600