data_global
_chemical_name_mineral 'Brucite'
loop_
_publ_author_name
'Mookherjee M'
'Stixrude L'
_journal_name_full 'American Mineralogist'
_journal_volume 91 
_journal_year 2006
_journal_page_first 127
_journal_page_last 134
_publ_section_title
;
 High-pressure proton disorder in brucite
 Sample: P = 119.1 GPa
 Note: cell adjusted to match Figure 2
;
_database_code_amcsd 0004001
_chemical_compound_source 'hypothetical structure calculated with DFT'
_chemical_formula_sum 'Mg O2 H2'
_cell_length_a 4.5804
_cell_length_b 4.5804
_cell_length_c 4.8435
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 88.003
_exptl_crystal_density_diffrn      3.301
_symmetry_space_group_name_H-M 'P -3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'y,-x+y,-z'
  '-x+y,-x,z'
  '-x,-y,-z'
  '-y,x-y,z'
  'x-y,x,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mg1   0.00000   0.00000   0.00000
Mg2   0.33333   0.66667   0.01510
O   0.33070   0.33750   0.27460
H   0.21460   0.37770   0.48110