#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9008434.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_9008434
loop_
_publ_author_name
'Demartin F'
'Pilati T'
'Gay H D'
'Gramaccioli C M'
_publ_section_title
;
 The crystal structure of a mineral related to paulkerrite
 Locality: granitic pegmatites in Cerro Blanco, Tanti, Cordoba, Argentina
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              57
_journal_page_last               71
_journal_volume                  208
_journal_year                    1993
_chemical_formula_sum
'Al0.14 F0.8 Fe1.78 H24 K0.32 Mg0.08 Mn1.5 O32.76 P4 Ti1.56'
_[local]_cod_chemical_formula_sum_orig
'Mn1.5 Fe1.78 Mg.08 Ti1.56 Al.14 P4 F.8 O32.76 K.32 H24'
_chemical_name_mineral           Benyacarite
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.561
_cell_length_b                   20.585
_cell_length_c                   12.516
_cell_volume                     2720.956
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,y,1/2-z
1/2-x,-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_occupancy
_atom_site_U_iso_or_equiv
MnM1 0.50330 0.24517 0.23961 0.75000 0.01620
FeM1 0.50330 0.24517 0.23961 0.21000 0.01620
MgM1 0.50330 0.24517 0.23961 0.04000 0.01620
FeM2 0.66250 -0.00457 0.26007 0.68000 0.01230
TiM2 0.66250 -0.00457 0.26007 0.28000 0.01230
AlM2 0.66250 -0.00457 0.26007 0.07000 0.01230
Ti 0.50000 0.50000 0.00000 1.00000 0.01280
P1 0.41520 0.08940 0.29400 1.00000 0.01320
P2 0.58920 0.40270 0.19650 1.00000 0.01040
F 0.14340 0.50300 0.59700 0.40000 0.03300
O-H 0.14340 0.50300 0.59700 0.60000 0.03300
OK 0.78020 0.14810 0.94540 0.78000 0.04700
K 0.78020 0.14810 0.94540 0.16000 0.04700
O1 0.40540 0.16290 0.28530 1.00000 0.02200
O2 0.53330 0.06460 0.23630 1.00000 0.01900
O3 0.41740 0.06830 0.41190 1.00000 0.01900
O4 0.29540 0.06160 0.24020 1.00000 0.01800
O5 0.59390 0.32930 0.19060 1.00000 0.02100
O6 0.47090 0.42610 0.25810 1.00000 0.01500
O7 0.58940 0.43070 0.08260 1.00000 0.02000
O8 0.70870 0.42610 0.25490 1.00000 0.02000
O9 0.65030 0.18690 0.17610 1.00000 0.03700
O10 0.41720 0.24010 0.07790 1.00000 0.03100
O11 0.35440 0.30440 0.30720 1.00000 0.03300
O12 0.59260 0.25000 0.39620 1.00000 0.03700
O13 0.16240 0.50500 0.91200 1.00000 0.02200
O14 0.23940 0.14050 0.06020 1.00000 0.04700
O15 0.03060 0.40590 0.00910 1.00000 0.05300
H9a 0.64060 0.14830 0.19530 1.00000 0.05000
H9b 0.75000 0.18160 0.19530 1.00000 0.05000
H10a 0.38870 0.28320 0.08200 1.00000 0.05000
H11a 0.35940 0.34950 0.30460 1.00000 0.05000
H11b 0.27730 0.31630 0.33390 1.00000 0.05000
H12a 0.64060 0.19920 0.41800 1.00000 0.05000
H12b 0.55650 0.25000 0.47270 1.00000 0.05000
H13a 0.64060 0.03320 0.05660 1.00000 0.05000
H13b 0.72270 0.00100 0.02930 1.00000 0.05000
H14a 0.75000 0.09960 0.38870 1.00000 0.05000
H14b 0.69340 0.11720 0.47070 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
MnM1 0.01660 0.01150 0.02040 -0.00140 0.00180 0.00170
FeM1 0.01660 0.01150 0.02040 -0.00140 0.00180 0.00170
MgM1 0.01660 0.01150 0.02040 -0.00140 0.00180 0.00170
FeM2 0.00810 0.01340 0.01550 -0.00140 0.00070 -0.00310
TiM2 0.00810 0.01340 0.01550 -0.00140 0.00070 -0.00310
AlM2 0.00810 0.01340 0.01550 -0.00140 0.00070 -0.00310
Ti 0.01730 0.01420 0.00700 0.00000 -0.00510 0.00020
P1 0.01600 0.01370 0.01000 -0.00200 -0.00200 -0.00010
P2 0.00740 0.01410 0.00960 0.00160 -0.00040 0.00050
F 0.02900 0.04200 0.02800 0.00300 -0.00100 0.00200
OH 0.02900 0.04200 0.02800 0.00300 -0.00100 0.00200
OK 0.05100 0.03600 0.05400 0.01400 -0.00700 0.01800
K 0.05100 0.03600 0.05400 0.01400 -0.00700 0.01800
O1 0.02700 0.01800 0.02200 0.00200 0.00300 0.00100
O2 0.01800 0.02400 0.01600 0.00000 0.00000 0.00000
O3 0.02300 0.02200 0.01300 0.00200 -0.00100 0.00100
O4 0.01400 0.02100 0.01900 -0.00400 -0.00400 0.00000
O5 0.02000 0.01800 0.02400 0.00200 -0.00300 -0.00200
O6 0.01400 0.02000 0.01100 0.00300 0.00400 0.00500
O7 0.01700 0.03000 0.01300 0.00700 0.00000 0.00200
O8 0.01800 0.02400 0.01700 -0.00400 -0.00500 -0.00100
O9 0.02800 0.02600 0.05600 0.00100 -0.00900 -0.00800
O10 0.03700 0.02500 0.03100 0.00500 -0.00300 0.00300
O11 0.02600 0.02200 0.05100 0.00600 0.01200 0.00300
O12 0.03500 0.04200 0.03300 0.00200 -0.00100 0.00300
O13 0.01900 0.03000 0.01700 -0.00400 -0.00500 0.00600
O14 0.08100 0.03600 0.02300 -0.02400 -0.01800 0.00700
O15 0.06100 0.04700 0.05200 0.00600 0.01900 0.00400