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, LDA from P2_12_12_1
;
_database_code_amcsd 0019161
_chemical_formula_sum 'Mg Si O6 H6'
_cell_length_a 4.976
_cell_length_b 5.023
_cell_length_c 7.115
_cell_angle_alpha 90
_cell_angle_beta 89.89
_cell_angle_gamma 90
_cell_volume 177.835
_exptl_crystal_density_diffrn      5.768
_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   0.75200   0.50000   0.25100
Si   0.25100   0.00000   0.25000
O1   0.37600   0.95600   0.48000
O2   0.87600   0.53700   0.98100
O3   0.88600   0.81000   0.68600
O4   0.43500   0.65600   0.81700
O5   0.94200   0.84600   0.31800
O6   0.39500   0.69200   0.18200
H1   0.46600   0.78000   0.49200
H2   0.96900   0.71200   0.98900
H3   0.29000   0.52900   0.77100
H4   0.76800   0.96100   0.73500
H5   0.92300   0.84700   0.45900
H6   0.40600   0.67500   0.03900