#------------------------------------------------------------------------------
#$Date: 2017-01-26 02:28:44 +0200 (Thu, 26 Jan 2017) $
#$Revision: 190928 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/46/1544607.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_1544607
loop_
_publ_author_name
'Komatsu, K.'
'Kuribayashi, T.'
'Kudoh, Y.'
_publ_section_title
;
 Effect of temperature and pressure on the crystal structure of topaz,
 Al2SiO4(OH,F)2 : Sample Pax08 at 1 atm, room temperature
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              167
_journal_page_last               180
_journal_volume                  98
_journal_year                    2003
_chemical_formula_sum            'Al2.01 F1.57 H0.43 O4.43 Si'
_chemical_name_common            'natural topaz'
_chemical_name_mineral           'topaz Al2.01Si1.00O4F1.57(OH)0.43'
_space_group_IT_number           62
_space_group_name_H-M_alt        'P b n m'
_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                   4.6489(24)
_cell_length_b                   8.7935(39)
_cell_length_c                   8.3957(39)
_cell_volume                     343.2(3)
_diffrn_ambient_pressure         1
_diffrn_ambient_temperature      298.15
_cod_data_source_file            topaz-1atm_RT.cif
_cod_data_source_block           topaz
_cod_depositor_comments
;I added _diffrn_ambient_pressure, temperature tags to make measured
 pressure and temperature condition apparent.
;
_cod_original_formula_sum        'Al2.01 Si1.00 O4.43 F1.57 H0.43'
_cod_database_code               1544607
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, z'
'-x, -y, z+1/2'
'x, y, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Al 1.0 0.90358(16) 0.13102(8) 0.08240(9) Uiso 0.003233 Al
Si 1.0 0.6022(2) 0.05945(11) 0.750000 Uiso 0.002633 Si
O1 1.0 0.7043(5) 0.0320(4) 0.250000 Uiso 0.004800 O
O2 1.0 0.0434(5) 0.2564(4) 0.250000 Uiso 0.004767 O
O3 1.0 0.2110(4) 0.9893(2) 0.0923(2) Uiso 0.004333 O
F 1.0 0.5981(4) 0.25265(18) 0.05741(17) Uiso 0.006867 F
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Al 0.00380 0.00360 0.00230 0.00020 0.00010 -0.00010
Si 0.00410 0.00280 0.00100 0.00020 0.00000 0.00000
O1 0.00580 0.00550 0.00310 -0.00080 0.00000 0.00000
O2 0.00600 0.00520 0.00310 0.00000 0.00000 0.00000
O3 0.00540 0.00340 0.00420 0.00080 -0.00060 0.00000
F 0.00840 0.00700 0.00520 0.00190 -0.00080 0.00010
