data_global
_chemical_name_mineral 'Ottensite'
loop_
_publ_author_name
'Sabelli C'
'Nakai I'
'Katsura S'
_journal_name_full 'American Mineralogist'
_journal_volume 73 
_journal_year 1988
_journal_page_first 398
_journal_page_last 404
_publ_section_title
;
 Crystal structures of cetineite and its synthetic Na analogue
 Na3.6(Sb2O3)3(SbS3)(OH)0.6.2.4(H2O)
 Sample: Synthetic Na analogue
;
_database_code_amcsd 0001145
_chemical_formula_sum 'Sb7 Na3.61 S3 O12 H6'
_cell_length_a 14.152
_cell_length_b 14.152
_cell_length_c 5.5758
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 967.105
_exptl_crystal_density_diffrn      4.222
_symmetry_space_group_name_H-M 'P 63'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x-y,x,1/2+z'
  '-y,x-y,z'
  '-x,-y,1/2+z'
  '-x+y,-x,z'
  'y,-x+y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb1A   0.33333   0.66667   0.87360   0.50000
Sb1B   0.33333   0.66667   0.62630   0.50000
Sb2   0.16383   0.44662   0.24750   1.00000
Sb3   0.38448   0.40157   0.24710   1.00000
Na1   0.19210   0.30000   0.76020   1.00000
S   0.35750   0.52670   0.69670   1.00000
Na2   0.00000   0.00000   0.51490   0.61000
O1   0.22520   0.34950   0.24790   1.00000
O2   0.06060   0.35220   0.49580   1.00000
O3   0.06300   0.35370   0.99070   1.00000
Wat1   0.13010   0.11480   0.27560   0.52000
Wat2   0.13530   0.10520   0.71270   0.48000
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
Sb1A 0.01476 0.01476 0.01137 0.00738 0.00000 0.00000
Sb1B 0.04505 0.04505 0.03161 0.02252 0.00000 0.00000
Sb2 0.02268 0.02625 0.03048 0.01415 0.00568 0.00038
Sb3 0.02427 0.02291 0.02007 0.01522 0.00024 -0.00024
Na1 0.04672 0.04269 0.05774 0.01735 0.00481 0.00748
S 0.03561 0.02633 0.06387 0.01849 0.00741 -0.00042
Na2 0.02214 0.02214 0.01958 0.01111 0.00000 0.00000
O1 0.02587 0.03013 0.04626 0.01735 -0.01651 0.00415
O2 0.04939 0.03097 0.01673 0.01758 0.00865 0.00336
O3 0.01902 0.05616 0.04783 0.01811 -0.01433 0.00474
Wat1 0.04748 0.07686 0.02933 0.02291 -0.00706 -0.01243
Wat2 0.05525 0.03683 0.02575 0.01324 0.01077 0.00744