data_global
_chemical_name_mineral 'Phase-D'
loop_
_publ_author_name
'Yang H'
'Prewitt C T'
'Frost D J'
_journal_name_full 'American Mineralogist'
_journal_volume 82 
_journal_year 1997
_journal_page_first 651
_journal_page_last 654
_publ_section_title
;
 Crystal structure of the dense hydrous magnesium silicate, phase D
;
_database_code_amcsd 0001904
_chemical_formula_sum 'Mg1.11 Si1.89 H2.22 O6'
_cell_length_a 4.7453
_cell_length_b 4.7453
_cell_length_c 4.3450
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 84.732
_exptl_crystal_density_diffrn      3.494
_symmetry_space_group_name_H-M 'P -3 1 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x-y,-y,z'
  'y,-x+y,-z'
  '-y,-x,-z'
  '-x+y,-x,z'
  '-x,-x+y,z'
  '-x,-y,-z'
  '-x+y,y,-z'
  '-y,x-y,z'
  'y,x,z'
  'x-y,x,-z'
  'x,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
Mg   0.00000   0.00000   0.00000   1.00000 ?
Si   0.66667   0.33333   0.50000   0.94500 ?
Mg   0.66667   0.33333   0.50000   0.05500 ?
H   0.53600   0.00000   0.09100   0.37000   0.01140
O   0.63270   0.00000   0.27160   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
Mg 0.02755 0.02755 0.00947 0.01377 0.00000 0.00000
Si 0.00744 0.00744 0.00612 0.00372 0.00000 0.00000
Mg 0.00744 0.00744 0.00612 0.00372 0.00000 0.00000
O 0.00779 0.00881 0.01148 0.00441 -0.00018 0.00000