#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013734.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_9013734
loop_
_publ_author_name
'Kampf, A. R.'
'Colombo, F.'
'Gonzalez del Tanago, J.'
_publ_section_title
;
 Gayite, a new dufrenite-group mineral from the Gigante granitic pegmatite,
 Cordoba province, Argentina
 Locality: Gigante granitic pegmatite, Punilla department,
 Cordoba province, Argentina
;
_journal_name_full               'American Mineralogist'
_journal_page_first              386
_journal_page_last               391
_journal_volume                  95
_journal_year                    2010
_chemical_formula_sum            'Al1.01 Fe4.06 H10 Mn0.93 Na O24 P4'
_chemical_name_mineral           Gayite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.293
_cell_angle_gamma                90
_cell_length_a                   25.975
_cell_length_b                   5.1766
_cell_length_c                   13.929
_cell_volume                     1745.070
_exptl_crystal_density_diffrn    3.220
_[local]_cod_chemical_formula_sum_orig 'Na Fe4.06 Al1.01 Mn.93 P4 O24 H10'
_cod_database_code               9013734
_amcsd_database_code             AMCSD#0005030
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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
Na 0.02800 0.04600 0.02400 0.00000 0.00700 0.00000
Fe1 0.03200 0.03000 0.02100 -0.00100 0.00800 0.00000
Al1 0.03200 0.03000 0.02100 -0.00100 0.00800 0.00000
Mn2 0.02800 0.02500 0.02200 -0.00200 0.00100 -0.00300
Fe2 0.02800 0.02500 0.02200 -0.00200 0.00100 -0.00300
Fe3 0.03000 0.02700 0.01900 0.00100 0.00500 -0.00100
Al3 0.03000 0.02700 0.01900 0.00100 0.00500 -0.00100
Fe4 0.03300 0.02500 0.02000 0.00000 0.00600 0.00100
Al4 0.03300 0.02500 0.02000 0.00000 0.00600 0.00100
P1 0.03800 0.02300 0.02700 0.00200 0.00900 0.00000
P2 0.03700 0.03400 0.02800 0.00200 0.01000 0.00200
O1 0.06000 0.02500 0.02600 0.01000 0.01400 -0.00500
O2 0.05000 0.03200 0.02200 0.00000 0.00900 0.01400
O3 0.03600 0.04400 0.03300 0.00800 0.00300 0.00300
O4 0.02500 0.04500 0.03000 0.00300 0.00100 0.00200
OH5 0.04500 0.03400 0.02200 0.00800 0.00300 0.00000
O6 0.03500 0.04000 0.02800 -0.00200 0.00600 -0.00500
O7 0.04300 0.02700 0.02100 -0.00400 0.01000 -0.00200
OH8 0.04300 0.04500 0.01800 -0.00200 0.01100 0.00700
O9 0.04100 0.03700 0.02400 0.00500 0.00600 -0.00800
O10 0.02500 0.04000 0.03600 0.00600 0.00900 0.00300
OH11 0.03300 0.04100 0.03600 0.00400 0.00700 0.00400
Wat12 0.04800 0.03700 0.02500 -0.00400 0.01400 0.00800
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
Na 0.00000 -0.17040 0.25000 1.00000 0.03400
Fe1 0.00000 0.00000 0.00000 0.73000 0.02900
Al1 0.00000 0.00000 0.00000 0.27000 0.02900
Mn2 0.25000 0.25000 0.00000 0.93000 0.02800
Fe2 0.25000 0.25000 0.00000 0.07000 0.02800
Fe3 0.15310 -0.01990 0.10950 0.76000 0.02600
Al3 0.15310 -0.01990 0.10950 0.24000 0.02600
Fe4 0.13970 -0.22860 0.34950 0.87000 0.02700
Al4 0.13970 -0.22860 0.34950 0.13000 0.02700
P1 0.21650 0.26140 0.33090 1.00000 0.03000
P2 0.07850 0.27070 0.39180 1.00000 0.03400
O1 0.08790 0.05480 0.32390 1.00000 0.03800
O2 0.07750 0.53170 0.33910 1.00000 0.03600
O3 0.02270 0.22780 0.40240 1.00000 0.04000
O4 0.12410 0.27200 0.49860 1.00000 0.03600
O-H5 0.16870 0.22850 0.01050 1.00000 0.03600
O6 0.20740 0.01080 0.38220 1.00000 0.03600
O7 0.19870 -0.51110 0.38210 1.00000 0.03100
O-H8 0.12850 -0.26710 0.20100 1.00000 0.03600
O9 0.17770 0.25480 0.21880 1.00000 0.03600
O10 0.22410 -0.21250 0.15570 1.00000 0.03400
O-H11 0.07530 0.13300 0.06760 1.00000 0.03800
Wat12 0.02320 -0.28970 0.10750 1.00000 0.03600