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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/75/9007592.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
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
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1311
_journal_page_last               1317
_journal_paper_doi               10.1107/S0567740874004730
_journal_volume                  30
_journal_year                    1974
_chemical_compound_source
'Corrego Frio pegmatite, Minas Gerais, Brazil'
_chemical_formula_sum            'Al3 H4 Na O12 P2'
_chemical_name_mineral           Brazilianite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_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_formula_units_Z            4
_cell_volume                     801.847
_database_code_amcsd             0009508
_exptl_crystal_density_diffrn    2.998
_cod_original_formula_sum        'P2 Al3 Na O12 H4'
_cod_database_code               9007592
loop_
_space_group_symop_operation_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_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009508
