data_global
_chemical_name_mineral 'Cesanite'
loop_
_publ_author_name
'Piotrowski A'
'Kahlenberg V'
'Fischer R X'
'Lee Y'
'Parise J B'
_journal_name_full 'American Mineralogist'
_journal_volume 87 
_journal_year 2002
_journal_page_first 715
_journal_page_last 720
_publ_section_title
;
 The crystal structures of cesanite and its synthetic analogue -
 A comparison
 Sample: synthetic
;
_database_code_amcsd 0002812
_chemical_formula_sum '(Ca1.555 Na3.445) S3 O12.56 H.56'
_cell_length_a 9.4434
_cell_length_b 9.4434
_cell_length_c 6.8855
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 531.769
_exptl_crystal_density_diffrn      2.743
_symmetry_space_group_name_H-M 'P -6'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x+y,-x,-z'
  '-y,x-y,z'
  'x,y,-z'
  '-x+y,-x,z'
  '-y,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
Ca1   0.24230   0.25110   0.00000   0.72000   0.01410
Na1   0.24230   0.25110   0.00000   0.28000   0.01410
Ca2   0.98560   0.27150   0.50000   0.23000   0.03490
Na2   0.98560   0.27150   0.50000   0.77000   0.03490
Ca3   0.33333   0.66667   0.75000   0.03000   0.02290
Na3   0.33333   0.66667   0.75000   0.97000   0.02290
Ca4   0.66667   0.33333   0.25950   0.10000   0.02370
Na4   0.66667   0.33333   0.25950   0.90000   0.02368
S1   0.97460   0.36780   0.00000   1.00000   0.00970
S2   0.02550   0.64380   0.50000   1.00000   0.01190
O1   0.15380   0.46800   0.00000   1.00000   0.01870
O2   0.84880   0.52720   0.50000   1.00000   0.01970
O3   0.90120   0.47010   0.00000   1.00000   0.04280
O4   0.11480   0.55680   0.50000   1.00000   0.04240
O5   0.07270   0.74950   0.67120   1.00000   0.05090
O6   0.91710   0.26200   0.82940   1.00000   0.04010
O-H7   0.00000   0.00000   0.42030   0.14000   0.04030
O-H8   0.00000   0.00000   0.06950   0.42000   0.01510
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
Ca1 0.01240 0.01080 0.02150 0.00780 0.00000 0.00000
Na1 0.01240 0.01080 0.02150 0.00780 0.00000 0.00000
Ca2 0.02040 0.04350 0.02500 0.00410 0.00000 0.00000
Na2 0.02040 0.04350 0.02500 0.00410 0.00000 0.00000
Ca3 0.02610 0.02610 0.01660 0.01310 0.00000 0.00000
Na3 0.02610 0.02610 0.01663 0.01310 0.00000 0.00000
Ca4 0.02310 0.02310 0.02490 0.01150 0.00000 0.00000
Na4 0.02310 0.02310 0.02490 0.01150 0.00000 0.00000
S1 0.00740 0.01140 0.01450 0.00280 0.00000 0.00000
S2 0.00630 0.00830 0.01220 0.00200 0.00000 0.00000
O1 0.00830 0.01500 0.02880 0.00280 0.00000 0.00000
O2 0.00510 0.01370 0.03150 -0.00180 0.00000 0.00000
O3 0.02580 0.02360 0.08670 0.01820 0.00000 0.00000
O4 0.01440 0.02770 0.09100 0.01500 0.00000 0.00000
O5 0.02930 0.04070 0.04020 -0.01450 0.01870 -0.03080
O6 0.03240 0.03400 0.01910 -0.00960 0.01040 -0.01570