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: neutron
;
_database_code_amcsd 0002431
_chemical_formula_sum 'Na Mn1.924 Si3 H O9'
_cell_length_a 7.7163
_cell_length_b 6.9116
_cell_length_c 6.7368
_cell_angle_alpha 90.465
_cell_angle_beta 94.037
_cell_angle_gamma 102.844
_cell_volume 349.324
_exptl_crystal_density_diffrn      3.403
_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   0.55570   0.25530   0.35290   1.00000 ?
Mn1   0.85310   0.59450   0.13490   0.94100 ?
Mn2   0.84910   0.08400   0.13290   0.98300 ?
Si1   0.21510   0.40170   0.34240   1.00000 ?
Si2   0.20590   0.95110   0.35120   1.00000 ?
Si3   0.45430   0.73700   0.14280   1.00000 ?
H1   0.14820   0.63740   0.54980   0.84200 ?
H2   0.15180   0.68720   0.54830   0.15800   0.01500
O1   0.66430   0.79430   0.11380   1.00000 ?
O2   0.32260   0.70650   0.94350   1.00000 ?
O3   0.17880   0.49260   0.55540   1.00000 ?
O4   0.15980   0.84430   0.55720   1.00000 ?
O5   0.06140   0.39120   0.16710   1.00000 ?
O6   0.05190   0.89120   0.17240   1.00000 ?
O7   0.40710   0.53350   0.27720   1.00000 ?
O8   0.39720   0.90670   0.28660   1.00000 ?
O9   0.25930   0.18880   0.39310   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 0.00800 0.01490 0.01950 0.00000 0.00280 0.00050
Mn1 0.00760 0.00700 0.00910 0.00030 0.00070 0.00020
Mn2 0.00700 0.00690 0.00870 0.00210 0.00110 -0.00020
Si1 0.00460 0.00420 0.00730 0.00120 0.00070 -0.00010
Si2 0.00540 0.00420 0.00530 0.00120 0.00040 0.00050
Si3 0.00400 0.00410 0.00690 0.00100 0.00020 -0.00050
H1 0.02040 0.02170 0.02110 0.00700 0.00370 0.00090
O1 0.00490 0.00750 0.01360 0.00080 0.00300 0.00008
O2 0.00750 0.00870 0.00920 0.00160 -0.00150 -0.00070
O3 0.01050 0.00720 0.00840 0.00350 0.00100 -0.00140
O4 0.01320 0.00560 0.00750 0.00140 0.00240 0.00150
O5 0.00630 0.00990 0.00710 0.00130 -0.00010 0.00100
O6 0.00650 0.00770 0.00890 0.00120 -0.00110 -0.00070
O7 0.00560 0.00720 0.01450 0.00010 0.00050 0.00420
O8 0.00640 0.00830 0.01330 0.00300 0.00050 -0.00410
O9 0.00920 0.00320 0.01380 0.00180 0.00050 -0.00010