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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/83/1538311.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_1538311
loop_
_publ_author_name
'Moore, P.B.'
'Araki, T.'
_publ_section_title
;
 Pinakiolite, Mg2 Mn(III) O2 B O3, warwickite, Mg (Mg.5 Ti.5) O (B O3),
 wightmanite, Mg5 (O) (O H)5 (B O3) * (H2 O)n: Crystal chemistry of
 complex 3 Angstroem wallpaper structures
;
_journal_name_full               'American Mineralogist'
_journal_page_first              985
_journal_page_last               1004
_journal_volume                  59
_journal_year                    1974
_chemical_formula_sum            'Al0.21 B Fe0.12 Mg1.33 O4 Ti0.34'
_chemical_name_systematic        'Mg1.33 Al0.21 Fe0.12 Ti0.34 O (B O3)'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.197
_cell_length_b                   9.358
_cell_length_c                   3.085
_cell_volume                     265.512
_citation_journal_id_ASTM        AMMIAY
_cod_data_source_file            Moore_AMMIAY_1974_384.cif
_cod_data_source_block           Al0.21B1Fe0.12Mg1.33O4Ti0.34
_cod_original_cell_volume        265.5121
_cod_original_sg_symbol_Hall     '-P 2ac 2n (-x,z,y)'
_cod_original_formula_sum        'Al0.21 B1 Fe0.12 Mg1.33 O4 Ti0.34'
_cod_database_code               1538311
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,-z+1/2
-x,-y,z+1/2
-x,-y,-z
x-1/2,-y-1/2,z
-x-1/2,y-1/2,z-1/2
x,y,-z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Al2 Al+3 0.1032 0.1899 0.25 0.09 0.0
Mg1 Mg+2 0.1149 0.5695 0.25 0.5 0.0
Fe1 Fe+3 0.1149 0.5695 0.25 0.04 0.0
O3 O-2 0.2353 0.0074 0.25 1 0.0
Al1 Al+3 0.1149 0.5695 0.25 0.12 0.0
Ti1 Ti+4 0.1149 0.5695 0.25 0.34 0.0
B1 B+3 0.1673 0.8753 0.25 1 0.0
O2 O-2 0.2488 0.7505 0.25 1 0.0
Mg2 Mg+2 0.1032 0.1899 0.25 0.83 0.0
O4 O-2 0.0118 0.3842 0.25 1 0.0
O1 O-2 0.0206 0.8653 0.25 1 0.0
Fe2 Fe+3 0.1032 0.1899 0.25 0.08 0.0
