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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011027.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_1011027
loop_
_publ_author_name
'Ewing, F J'
_publ_section_title              'The Crystal Structure of Diaspore'
_journal_coden_ASTM              JCPSA6
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              203
_journal_page_last               207
_journal_paper_doi               10.1063/1.1749634
_journal_volume                  3
_journal_year                    1935
_chemical_formula_structural     'Al O (O H)'
_chemical_formula_sum            'Al H O2'
_chemical_name_mineral           Diaspore
_chemical_name_systematic        'Aluminium oxide hydroxide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.4
_cell_length_b                   9.39
_cell_length_c                   2.84
_cell_volume                     117.3
_exptl_crystal_density_meas      3.4
_[local]_cod_chemical_formula_sum_orig 'H Al O2'
_cod_database_code               1011027
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
x,y,1/2-z
1/2-x,1/2+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
Al1 Al3+ 4 c -0.036 0.146(1) -0.25 1. 0 d
O1 O2- 4 c 0.27 -0.200(2) -0.25 1. 0 d
O2 O2- 4 c -0.21 -0.052(2) -0.25 1. 0 d
H1 H1+ 4 c -1. -1. -1. 1. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Al3+ 3.000
O2- -2.000
H1+ 1.000