data_global
_chemical_name_mineral 'Cetineite'
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
;
_chemical_formula_sum 'Sb7 Na3.61 S3 O12 H3'
_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      4.212
_symmetry_space_group_name_H-M 'P 63'
loop_
_symmetry_equiv_pos_as_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
O-H1   0.13010   0.11480   0.27560   0.52000
O-H2   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
OH1 0.04748 0.07686 0.02933 0.02291 -0.00706 -0.01243
OH2 0.05525 0.03683 0.02575 0.01324 0.01077 0.00744