data_global
_chemical_name_mineral 'Blodite'
loop_
_publ_author_name
'Comodi P'
'Nazzareni S'
'Balic-Zunic T'
'Zucchini A'
'Hanfland M'
_journal_name_full 'American Mineralogist'
_journal_volume 99 
_journal_year 2014
_journal_page_first 511
_journal_page_last 518
_publ_section_title
;
 The high-pressure behavior of bloedite: A synchrotron single-crystal X-ray diffraction study
 Note: P = 0 GPa
;
_database_code_amcsd 0021238
_chemical_compound_source 'Leopoldshall, Strassfurt, Germany'
_chemical_formula_sum 'Na2 Mg S2 O12 H8'
_cell_length_a 11.115
_cell_length_b 8.242
_cell_length_c 5.538
_cell_angle_alpha 90
_cell_angle_beta 100.82
_cell_angle_gamma 90
_cell_volume 498.316
_exptl_crystal_density_diffrn      2.229
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na   0.36164   0.07028   0.13070
Mg   0.00000   0.00000   0.00000
S   0.13640   0.29068   0.36948
O1   0.26620   0.27140   0.34730
O2   0.08010   0.42100   0.20940
O3   0.07060   0.13720   0.30570
O4   0.13220   0.32840   0.62910
O5   0.16010   0.03790   0.87330
O6   0.08100   0.79130   0.17710
H5A   0.15500   0.11500   0.79200
H5B  -0.17300   0.02300   0.20300
H6A   0.45200   0.23100   0.79700
H6B  -0.13300   0.20000  -0.29800
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 0.01810 0.02060 0.02370 -0.00140 0.00230 -0.00130
Mg 0.01150 0.01230 0.01350 -0.00030 0.00230 -0.00090
S 0.01200 0.01260 0.01170 0.00030 0.00150 -0.00100
O1 0.01320 0.02180 0.02860 0.00170 0.00570 0.00190
O2 0.01680 0.02490 0.02490 0.01080 0.00270 0.00360
O3 0.02480 0.01940 0.01790 -0.00390 0.00330 -0.01010
O4 0.03340 0.01940 0.01390 -0.00400 0.00630 -0.00310
O5 0.01780 0.01680 0.01760 0.00030 0.00690 0.00040
O6 0.01780 0.01720 0.01950 0.00230 -0.00220 -0.00190