#------------------------------------------------------------------------------
#$Date: 2016-11-18 06:23:42 +0200 (Fri, 18 Nov 2016) $
#$Revision: 188545 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/46/1544605.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_1544605
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, 573 K
;
_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 @ 573 K'
_chemical_name_mineral           'topaz Al2.01Si1.00O4F1.57(OH)0.43 @ 573 K'
_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                   4.6593(23)
_cell_length_b                   8.8121(36)
_cell_length_c                   8.4171(36)
_cell_volume                     345.6(3)
_cod_data_source_file            topaz-1atm_573K.cif
_cod_data_source_block           topaz@573K
_cod_original_formula_sum        'Al2.01 Si1.00 O4.43 F1.57 H0.43'
_cod_database_code               1544605
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 0.9030(3) 0.13124(14) 0.08268(14) Uiso 0.006900 Al
Si 1.0 0.6027(4) 0.05953(19) 0.750000 Uiso 0.004800 Si
O1 1.0 0.7027(9) 0.0325(5) 0.250000 Uiso 0.007400 O
O2 1.0 0.0433(9) 0.2565(5) 0.250000 Uiso 0.008900 O
O3 1.0 0.2103(6) 0.9886(3) 0.0929(3) Uiso 0.007500 O
F 1.0 0.5992(5) 0.2528(3) 0.0566(3) Uiso 0.012400 F
