#------------------------------------------------------------------------------
#$Date: 2014-03-25 12:26:33 +0200 (Tue, 25 Mar 2014) $
#$Revision: 2593 $
#$URL: svn://www.crystallography.net/cod-tools/tests/inputs/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
loop_
_publ_author_name
'Zigan, F'
'Rothbauer, R'
_publ_section_title
;
Neutronenbeugungsmessungen am Brucit
;
_journal_coden_ASTM              NJMMAW
_journal_name_full
'Neues Jahrbuch fuer Mineralogie. Monatshefte (Band=Jahr) (1950-)'
_journal_page_first              137
_journal_page_last               143
_journal_volume                  1967
_journal_year                    1967
_chemical_compound_source        'from North America'
_chemical_formula_structural     'Mg (O H)2'
_chemical_formula_sum            'H2 Mg O2'
_chemical_name_mineral           Brucite
_chemical_name_systematic        'Magnesium hydroxide'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_H-M   'P -3 m 1'
_audit_creation_date             99-03-08
_audit_creation_method           'generated by RETRIEVE 2.0'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.142(1)
_cell_length_b                   3.142(1)
_cell_length_c                   4.766(2)
_cell_volume                     40.7
_refine_ls_R_factor_all          0.08
_cod_database_code               1000054
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mg2+ 2.000
O2- -2.000
H1+ 1.000
