data_global
_amcsd_formula_title 'MgSi(OH)6'
loop_
_publ_author_name
'Wunder B'
'Jahn S'
'Koch-Muller M'
'Speziale S'
_journal_name_full 'American Mineralogist'
_journal_volume 97 
_journal_year 2012
_journal_page_first 1043
_journal_page_last 1048
_publ_section_title
;
 The 3.65 A phase, MgSi(OH)6: structural insights from
 DFT-calculations and T-dependent IR spectroscopy
 Note: theoretical structure, GGA from P2_12_12_1
;
_database_code_amcsd 0019162
_chemical_formula_sum 'Mg Si O6 H6'
_cell_length_a 5.173
_cell_length_b 5.210
_cell_length_c 7.371
_cell_angle_alpha 90
_cell_angle_beta 89.88
_cell_angle_gamma 90
_cell_volume 198.658
_exptl_crystal_density_diffrn      5.164
_symmetry_space_group_name_H-M 'P 1 21 21 21 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
  '1/2-x,-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mg   0.75300   0.50800   0.25100
Si   0.25300   0.00800   0.24900
O1   0.36600   0.96700   0.47900
O2   0.86600   0.53900   0.98000
O3   0.89100   0.81000   0.69200
O4   0.44200   0.66900   0.81000
O5   0.95100   0.84900   0.31200
O6   0.40300   0.70700   0.18700
H1   0.45700   0.80300   0.48900
H2   0.96300   0.69900   0.98500
H3   0.30600   0.54600   0.77400
H4   0.77500   0.95100   0.73100
H5   0.93500   0.85200   0.44500
H6   0.41200   0.69300   0.05300