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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004682.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_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
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              929
_journal_page_last               937
_journal_paper_doi               10.2113/gscanmin.40.3.929
_journal_volume                  40
_journal_year                    2002
_chemical_compound_source        'Nevados De Palermo, Republica Argentina'
_chemical_formula_sum            'Al0.02 Fe1.98 H18 Mg0.99 Mn0.01 O18 P2'
_chemical_name_mineral           Ushkovite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_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
_database_code_amcsd             0005775
_exptl_crystal_density_diffrn    2.379
_cod_original_formula_sum        '(Mg.99 Mn.01) (Fe1.98 Al.02) P2 O18 H18'
_cod_database_code               9004682
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
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
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