#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004682.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_9004682
loop_
_publ_author_name
'Galliski M A'
'Hawthorne F C'
_publ_section_title
;
 Refinement of the crystal structure of ushkovite from Nevados De Palermo,
 Republica Argentina
 Locality: Nevados De Palermo, Republica Argentina
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              929
_journal_page_last               937
_journal_volume                  40
_journal_year                    2002
_chemical_formula_sum            'Al0.02 Fe1.98 H18 Mg0.99 Mn0.01 O18 P2'
_[local]_cod_chemical_formula_sum_orig
'(Mg.99 Mn.01) (Fe1.98 Al.02) P2 O18 H18'
_chemical_name_mineral           Ushkovite
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.278
_cell_angle_beta                 111.739
_cell_angle_gamma                71.626
_cell_length_a                   5.3468
_cell_length_b                   10.592
_cell_length_c                   7.2251
_cell_volume                     351.593
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
MgM(1) 0.00000 0.00000 0.00000 0.99000 0.01140
MnM(1) 0.00000 0.00000 0.00000 0.01000 0.01140
FeM(2) 0.00000 0.50000 0.00000 0.99000 0.00770
AlM(2) 0.00000 0.50000 0.00000 0.01000 0.00770
FeM(3) 0.00000 0.50000 0.50000 0.99000 0.00890
AlM(3) 0.00000 0.50000 0.50000 0.01000 0.00890
P 0.34610 0.67354 0.93022 1.00000 0.00740
O(1) 0.17220 0.65470 0.04370 1.00000 0.01060
O(2) 0.30290 0.57850 0.71540 1.00000 0.01160
O(3) 0.26700 0.82210 0.91250 1.00000 0.01300
O(4) 0.34330 0.36230 0.94880 1.00000 0.01010
O-h(5) 0.15750 0.50470 0.29790 1.00000 0.01250
OW(6) 0.23960 0.30580 0.54430 1.00000 0.01540
OW(7) 0.23260 0.00530 0.31020 1.00000 0.02750
OW(8) 0.22740 0.11040 0.96850 1.00000 0.03070
OW(9) 0.26340 0.80430 0.50930 1.00000 0.02640
H(1) 0.35900 0.48000 0.32900 1.00000 0.05000
H(2) 0.29500 0.31800 0.69300 1.00000 0.05000
H(3) 0.41600 0.27100 0.51400 1.00000 0.05000
H(4) 0.23100 0.09600 0.40200 1.00000 0.05000
H(5) 0.20900 -0.05300 0.38100 1.00000 0.05000
H(6) 0.12800 0.20500 0.96600 1.00000 0.05000
H(7) 0.42300 0.11100 0.00800 1.00000 0.05000
H(8) 0.25300 0.81800 0.64700 1.00000 0.05000
H(9) 0.16000 0.73500 0.41600 1.00000 0.05000
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
MgM(1) 0.00880 0.00870 0.01700 -0.00120 0.00420 0.00340
MnM(1) 0.00880 0.00870 0.01700 -0.00120 0.00420 0.00340
FeM(2) 0.00760 0.00980 0.00640 -0.00230 0.00200 0.00230
AlM(2) 0.00760 0.00980 0.00640 -0.00230 0.00200 0.00230
FeM(3) 0.00910 0.01130 0.00660 -0.00330 0.00180 0.00200
AlM(3) 0.00910 0.01130 0.00660 -0.00330 0.00180 0.00200
P 0.00640 0.00780 0.00790 -0.00160 0.00180 0.00220
O(1) 0.01100 0.01100 0.01230 -0.00360 0.00570 0.00220
O(2) 0.01070 0.01470 0.00820 -0.00500 0.00200 0.00820
O(3) 0.01200 0.00900 0.01900 0.00000 0.00580 0.00550
O(4) 0.00620 0.01270 0.00940 -0.00100 0.00110 0.00230
Oh(5) 0.00850 0.02250 0.00760 -0.00400 0.00170 0.00520
OW(6) 0.01490 0.01610 0.01220 -0.00080 0.00280 0.00340
OW(7) 0.02800 0.02820 0.02040 -0.00470 0.00140 0.00640
OW(8) 0.01550 0.01600 0.06780 -0.00070 0.01760 0.01600
OW(9) 0.02670 0.03260 0.02530 -0.00650 0.01070 0.01030