#------------------------------------------------------------------------------
#$Date: 2012-01-04 10:35:04 +0000 (Wed, 04 Jan 2012) $
#$Revision: 31985 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/31/2003111.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_2003111
_journal_name_full               'Acta Crystallographica, Section B'
_journal_volume                  54
_journal_year     1998
_journal_page_first     774
_journal_page_last     781
loop_
    _publ_author_name
    'Ivanov, Yu.V.'
    'Belokoneva, E.L.'
    'Protas, J.'
    'Hansen, N.K.'
    'Tsirelson, V.G.'
_chemical_formula_moiety     'Al2 F2 O4 Si1'
_chemical_formula_sum            'Al2 F2 O4 Si'
_[local]_cod_chemical_formula_sum_orig 'Al2 F2 O4 Si1'
_chemical_formula_iupac     'Al~2~(SiO~4~)F~2~'
_chemical_formula_weight     184.04
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P b n m'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '1/2-x, 1/2+y, z'
    '1/2+x, 1/2-y, 1/2+z'
    '-x, -y, 1/2+z'
    '-x, -y, -z'
    '1/2+x, 1/2-y, -z'
    '1/2-x, 1/2+y, 1/2-z'
    'x, y, 1/2-z'
_cell_length_a     4.6511(8)
_cell_length_b     8.8020(10)
_cell_length_c     8.4020(10)
_cell_angle_alpha     90.0
_cell_angle_beta     90.0
_cell_angle_gamma     90.0
_cell_volume     343.97(8)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     15
_cell_measurement_theta_min     7
_cell_measurement_theta_max     14
_cell_measurement_temperature     293
_exptl_crystal_description     sphere
_exptl_crystal_colour     'pale blue, transparent'
_exptl_crystal_size_rad     0.0125
_exptl_crystal_density_diffrn     3.558
_exptl_crystal_density_meas     ?
_exptl_crystal_F_000     360
_exptl_absorpt_coefficient_mu     1.181
_exptl_absorpt_correction_type     none
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_measurement_device     'Syntex  P-1'
_diffrn_measurement_method     '\q/2\q'
_diffrn_reflns_number     4902
_diffrn_reflns_av_R_equivalents     0.0227
_diffrn_reflns_theta_max     50
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     18
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     17
_diffrn_standards_number     1
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     120
_diffrn_standards_decay_%     0
_reflns_number_total     1815
_reflns_number_observed     1356
_reflns_observed_criterion
; I(hkl)>= 1.96\s|I(hkl)| and |F~obs~-F~calc~|/F~calc~>0.5
(during refinements)
;
_refine_ls_structure_factor_coef     F(hkl)
_refine_ls_R_factor_obs     0.0091
_refine_ls_wR_factor_obs     0.011
_refine_ls_goodness_of_fit_obs     1.13
_refine_ls_number_reflns     1352
_refine_ls_number_parameters     175
_refine_ls_weighting_scheme     'w = [\s^2^(F~o~) + (0.006F~o~)^2^]^-1^'
_refine_ls_shift/esd_max     '< 0.02'
_refine_diff_density_max     0.15
_refine_diff_density_min     -0.15
_refine_ls_extinction_method     'Becker & Coppens (1974)'
_refine_ls_extinction_coef     '2.24 seconds (mosaic spread; type I)'
_atom_type_scat_source     'Hehre, Stewart & Pople (1969)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    Al -0.09674(2) 0.130990(10)
                              0.082650(10)
                                         ?
    Si -0.39751(2) 0.059600(10)
                              0.75 ?
    O1 -0.29621(7) 0.03196(3) 0.25 ?
    O2 0.04272(7) 0.25606(4) 0.25 ?
    O3 0.21047(4) -0.01074(2) 0.09236(3) ?
    F -0.40193(5) 0.25256(3) 0.05684(3) ?
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 0.00348(3) 0.00315(3) 0.00317(3) 0.00007(2) -0.00008(2) 0.00001(2)
    Si 0.00256(4) 0.00257(4) 0.00277(4) 0.00009(3) ? ?
    O1 0.00331(8) 0.00472(8) 0.00391(8) -0.00130(7) ? ?
    O2 0.00536(9) 0.00281(8) 0.00385(8) -0.00080(7) ? ?
    O3 0.00413(6) 0.00409(6) 0.00357(6) 0.00078(5) -0.00119(5) -0.00028(5)
    F 0.00559(6) 0.00616(7) 0.00602(6) 0.00239(6) -0.00057(5) 0.00112(5)
_cod_database_code 2003111