data_global
_chemical_name_mineral 'Serandite'
loop_
_publ_author_name
'Jacobsen S D'
'Smyth J R'
'Swope R J'
'Sheldon R I'
_journal_name_full 'American Mineralogist'
_journal_volume 85 
_journal_year 2000
_journal_page_first 745
_journal_page_last 752
_publ_section_title
;
 Two proton positions in the very strong hydrogen bond of serandite,
 NaMn2[Si3O8(OH)]
 Sample: X-ray
;
_database_code_amcsd 0002430
_chemical_formula_sum 'Na Mn1.933 Si3 H O9'
_cell_length_a 7.7185
_cell_length_b 6.9064
_cell_length_c 6.7624
_cell_angle_alpha 90.492
_cell_angle_beta 94.085
_cell_angle_gamma 102.775
_cell_volume 350.557
_exptl_crystal_density_diffrn      3.396
_symmetry_space_group_name_H-M 'P -1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-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
Na   0.55614   0.25385   0.35237   1.00000 ?
Mn1   0.85219   0.59405   0.13637   0.94400 ?
Mn2   0.84956   0.08396   0.13308   0.98900 ?
Si1   0.21589   0.40239   0.34113   1.00000 ?
Si2   0.20581   0.95249   0.35090   1.00000 ?
Si3   0.45398   0.73904   0.14312   1.00000 ?
H   0.17900   0.62100   0.53300   1.00000   0.06400
O1   0.66327   0.79612   0.11507   1.00000 ?
O2   0.32289   0.70965   0.94371   1.00000 ?
O3   0.18070   0.49542   0.55276   1.00000 ?
O4   0.15867   0.84596   0.55620   1.00000 ?
O5   0.06121   0.39059   0.16778   1.00000 ?
O6   0.05273   0.89324   0.17232   1.00000 ?
O7   0.40696   0.53359   0.27366   1.00000 ?
O8   0.39617   0.90570   0.28860   1.00000 ?
O9   0.26035   0.19025   0.39346   1.00000 ?
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
Na 0.00870 0.01780 0.01670 0.00130 0.00240 0.00010
Mn1 0.00817 0.00719 0.00775 0.00144 0.00110 0.00019
Mn2 0.00780 0.00814 0.00777 0.00251 0.00076 -0.00010
Si1 0.00604 0.00492 0.00677 0.00151 -0.00037 0.00005
Si2 0.00621 0.00479 0.00601 0.00157 -0.00006 -0.00021
Si3 0.00481 0.00619 0.00611 0.00109 0.00053 -0.00003
O1 0.00540 0.01120 0.01230 0.00050 0.00220 0.00000
O2 0.00910 0.01240 0.00750 0.00290 -0.00150 -0.00060
O3 0.01270 0.00990 0.00860 0.00530 0.00020 -0.00230
O4 0.01470 0.00740 0.00730 0.00220 0.00210 0.00130
O5 0.00740 0.01170 0.00760 0.00180 -0.00120 0.00080
O6 0.00740 0.01030 0.00760 0.00190 -0.00120 -0.00120
O7 0.00750 0.00850 0.01470 0.00060 0.00120 0.00420
O8 0.00790 0.01010 0.01170 0.00390 0.00040 -0.00370
O9 0.01020 0.00480 0.01210 0.00230 0.00000 0.00030