#------------------------------------------------------------------------------
#$Date: 2009-11-21 12:50:34 +0200 (Sat, 21 Nov 2009) $
#$Revision: 900 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000054.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000054

_audit_creation_date               99-03-08
_audit_creation_method             'generated by RETRIEVE 2.0'

_database_code_ICSD                34401

_chemical_name_systematic          'Magnesium hydroxide'
_chemical_name_mineral             'Brucite'
_chemical_compound_source          'from North America'
_chemical_formula_structural       'Mg (O H)2'
_chemical_formula_sum              'H2 Mg O2'

_publ_section_title
;
Neutronenbeugungsmessungen am Brucit
;
loop_
_publ_author_name
  'Zigan, F'
  'Rothbauer, R'
_journal_name_full
'Neues Jahrbuch fuer Mineralogie. Monatshefte (Band=Jahr) (1950-)'
_journal_coden_ASTM                NJMMAW
_journal_volume                    1967
_journal_year                      1967
_journal_page_first                137
_journal_page_last                 143

_cell_length_a                     3.142(1)
_cell_length_b                     3.142(1)
_cell_length_c                     4.766(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       40.7
_cell_formula_units_Z              1

_symmetry_space_group_name_H-M     'P -3 m 1'
_symmetry_Int_Tables_number        164
_symmetry_cell_setting             trigonal

loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'x,x-y,z'
  'y-x,y,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,-z'
  '-x,y-x,-z'
  'x-y,-y,-z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mg2+   2.000
  O2-   -2.000
  H1+    1.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Mg1   Mg2+   1 a 0. 0. 0. 1.  0 d
  O1    O2-    2 d 0.3333 0.6667 0.2216(7) 1.  0 d
  H1    H1+    2 d 0.3333 0.6667 0.4303(12) 1.  0 d

_refine_ls_R_factor_all            0.08