data_global
_chemical_name_mineral 'Vanthoffite'
loop_
_publ_author_name
'Balic-Zunic T'
'Pamato M G'
'Nestola F'
_journal_name_full 'Acta Crystallographica, Section E'
_journal_volume 76 
_journal_year 2020
_journal_page_first 785
_journal_page_last 789
_publ_section_title
;
 Redetermination and new description of the crystal structure of vanthoffite, Na6Mg(SO4)4
;
_database_code_amcsd 0021237
_chemical_compound_source 'Surtsey, Iceland'
_chemical_formula_sum 'Na6 Mg S4 O16'
_cell_length_a 9.7761
_cell_length_b 9.1998
_cell_length_c 8.2040
_cell_angle_alpha 90
_cell_angle_beta 113.518
_cell_angle_gamma 90
_cell_volume 676.563
_exptl_crystal_density_diffrn      2.683
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na1   0.31120   0.01426   0.46772   0.01730
Na2   0.44443   0.15141   0.09037   0.02620
Na3   0.88822   0.13860   0.31627   0.02310
Mg1   0.00000   0.00000   0.00000   0.00970
S1   0.14002   0.30539   0.22425   0.01023
S2   0.66143   0.35283   0.34685   0.01116
O1   0.03029   0.18470   0.15530   0.01530
O2   0.13531   0.39708   0.07520   0.01690
O3   0.09540   0.39427   0.34410   0.01970
O4   0.28894   0.24382   0.31870   0.01980
O5   0.66765   0.19352   0.35930   0.01750
O6   0.64640   0.41600   0.50230   0.02080
O7   0.80007   0.40614   0.33240   0.01540
O8   0.53693   0.39792   0.18250   0.01900
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
Na1 0.01950 0.01540 0.01810 -0.00020 0.00880 0.00050
Na2 0.02660 0.01870 0.02590 -0.00640 0.00260 -0.00020
Na3 0.02570 0.02060 0.03050 0.00400 0.01900 0.00390
Mg1 0.00960 0.00900 0.01010 0.00020 0.00340 -0.00020
S1 0.01030 0.00990 0.01030 -0.00100 0.00390 -0.00080
S2 0.01090 0.00990 0.01260 0.00010 0.00460 0.00060
O1 0.01560 0.01490 0.01670 -0.00760 0.00770 -0.00720
O2 0.02220 0.01550 0.01590 0.00090 0.01050 0.00410
O3 0.02670 0.01840 0.01890 -0.00370 0.01450 -0.00730
O4 0.01180 0.01820 0.02510 0.00110 0.00280 0.00310
O5 0.02230 0.01110 0.01950 0.00100 0.00880 0.00270
O6 0.02700 0.01980 0.02190 -0.00280 0.01650 -0.00520
O7 0.00950 0.02080 0.01440 -0.00260 0.00310 0.00050
O8 0.01130 0.02310 0.01740 0.00070 0.00030 0.00610