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: natural
;
_database_code_amcsd 0002813
_chemical_formula_sum 'Ca2.98 Na7.02 S6 O25.77 H1.77'
_cell_length_a 9.4630
_cell_length_b 9.4630
_cell_length_c 6.9088
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 535.786
_exptl_crystal_density_diffrn      2.750
_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   0.25120   0.26440   0.00000   0.71000   0.04010
Na1   0.25120   0.26440   0.00000   0.29000   0.04010
Ca2   0.99130   0.24280   0.50000   0.17000   0.01400
Na2   0.99130   0.24280   0.50000   0.83000   0.01400
Ca3   0.33333   0.66667   0.75390   0.17000   0.02960
Na3   0.33333   0.66667   0.75390   0.83000   0.02960
Na4   0.66667   0.33333   0.25370   1.00000   0.02820
S1   0.97360   0.36450   0.00000   1.00000   0.01980
S2   0.02600   0.63570   0.50000   1.00000   0.01850
O1   0.15250   0.47320   0.00000   1.00000   0.02550
O2   0.84840   0.52910   0.50000   1.00000   0.03050
O3   0.89280   0.46060   0.00000   1.00000   0.05350
O4   0.11190   0.54080   0.50000   1.00000   0.03900
O5   0.07770   0.74270   0.66980   1.00000   0.04190
O6   0.92970   0.25870   0.82800   1.00000   0.03870
O-H7   0.00000   0.00000   0.45790   0.59000   0.03450
O-H8   0.00000   0.00000   0.00000   0.59000   0.02820
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 0.05260 0.06340 0.02580 0.04420 0.00000 0.00000
Na1 0.05260 0.06340 0.02580 0.04420 0.00000 0.00000
Ca2 0.01180 0.01850 0.01420 0.00950 0.00000 0.00000
Na2 0.01180 0.01850 0.01420 0.00950 0.00000 0.00000
Ca3 0.03120 0.03120 0.02630 0.01560 0.00000 0.00000
Na3 0.03120 0.03120 0.02630 0.01560 0.00000 0.00000
Na4 0.03230 0.03230 0.02010 0.01620 0.00000 0.00000
S1 0.02030 0.01970 0.01810 0.00920 0.00000 0.00000
S2 0.01450 0.02170 0.01580 0.00650 0.00000 0.00000
O1 0.00980 0.01570 0.03570 -0.00500 0.00000 0.00000
O2 0.02960 0.04010 0.02380 0.01900 0.00000 0.00000
O3 0.04230 0.05260 0.08450 0.03780 0.00000 0.00000
O4 0.02540 0.03350 0.05590 0.01300 0.00000 0.00000
O5 0.03900 0.03700 0.02440 0.00000 0.00580 -0.00980
O6 0.03240 0.03480 0.02660 0.00000 0.00770 -0.00970