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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007592.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_9007592
loop_
_publ_author_name
'Gatehouse B M'
'Miskin B K'
_publ_section_title
;
 The crystal structure of brazilianite, NaAl3(PO4)2(OH)4
 Locality: Corrego Frio pegmatite, Minas Gerais, Brazil
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1311
_journal_page_last               1317
_journal_volume                  30
_journal_year                    1974
_chemical_formula_sum            'Al3 H4 Na O12 P2'
_[local]_cod_chemical_formula_sum_orig 'P2 Al3 Na O12 H4'
_chemical_name_mineral           Brazilianite
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.37
_cell_angle_gamma                90
_cell_length_a                   11.233
_cell_length_b                   10.142
_cell_length_c                   7.097
_cell_volume                     801.847
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
P1 0.18040 0.31220 0.23750 ?
P2 0.31240 0.32790 0.75380 ?
Al1 0.04320 0.22040 0.56140 ?
Al2 0.26300 0.06730 0.50820 ?
Al3 0.45940 0.25450 0.43280 ?
Na 0.30360 0.07510 0.03500 ?
O1 0.10350 0.07940 0.44980 0.00671
O2 0.42380 0.10100 0.56200 0.00709
O3 0.00300 0.34960 0.72430 0.00684
O4 0.49740 0.38600 0.26980 0.00697
O5 0.11450 0.23920 0.06640 0.00836
O6 0.28780 0.22190 0.31870 0.00671
O7 0.22600 0.21350 0.68110 0.00697
O8 0.38780 0.28060 0.93480 0.00785
O9 0.10000 0.34030 0.39350 0.00773
O10 0.39170 0.36730 0.60140 0.00773
O11 0.22590 0.44680 0.18220 0.00874
O12 0.23550 0.44870 0.79070 0.00773
H1 0.06200 0.00300 0.37200 0.01267
H2 0.46400 0.09800 0.68000 0.01267
H3 0.07300 0.40800 0.74800 0.01267
H4 0.04600 0.05800 0.84000 0.01267
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
P1 0.00320 0.00370 0.00370 0.00000 0.00030 0.00060
P2 0.00330 0.00310 0.00400 -0.00020 0.00070 -0.00040
Al1 0.00520 0.00470 0.00490 0.00050 0.00150 -0.00040
Al2 0.00350 0.00480 0.00590 0.00030 0.00070 -0.00060
Al3 0.00480 0.00460 0.00430 -0.00010 0.00110 0.00020
Na 0.03690 0.01440 0.01730 -0.00490 0.00610 0.00050
_cod_database_code 9007592