#------------------------------------------------------------------------------
#$Date: 2013-05-05 15:21:46 +0100 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/02/9000288.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_9000288
loop_
_publ_author_name
'Brunton, G. D.'
'Harris, L. A.'
'Kopp, O. C.'
_publ_section_title
;
 Crystal structure of a rubidium iron feldspar
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1720
_journal_page_last               1728
_journal_volume                  57
_journal_year                    1972
_chemical_formula_structural     'Rb Fe (Si3 O8)'
_chemical_formula_sum            'Fe1.088 O8 Rb Si2.912'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                90.05
_cell_angle_beta                 116.47
_cell_angle_gamma                89.35
_cell_length_a                   8.952
_cell_length_b                   13.127
_cell_length_c                   7.359
_cell_volume                     774.063
_exptl_crystal_density_diffrn    3.055
_[local]_cod_chemical_formula_sum_orig 'Rb (Si2.912 Fe1.088) O8'
_cod_database_code               9000288
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,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
Rb1 0.02505 0.03072 0.02528 0.00085 0.01118 0.00692
Si1o 0.01756 0.01859 0.01605 0.00437 0.00882 0.00293
Fe1o 0.01756 0.01859 0.01605 0.00437 0.00882 0.00293
Si1m 0.01854 0.01981 0.01737 -0.00155 0.00936 -0.00333
Fe1m 0.01854 0.01981 0.01737 -0.00155 0.00936 -0.00333
Si2o 0.02212 0.01746 0.01561 0.00160 0.00829 -0.00044
Fe2o 0.02212 0.01746 0.01561 0.00160 0.00829 -0.00044
Si2m 0.02114 0.01667 0.01495 0.00213 0.00775 0.00131
Fe2m 0.02114 0.01667 0.01495 0.00213 0.00775 0.00131
OA1 0.05367 0.02008 0.02814 0.00160 0.00294 -0.00131
OA2 0.02212 0.02880 0.05012 -0.00213 0.01043 -0.00394
OBo 0.03773 0.04975 0.03847 -0.00266 0.02674 -0.00920
OBm 0.04326 0.04975 0.04683 0.00533 0.03610 0.01183
OCo 0.02927 0.02880 0.02550 -0.00160 0.01016 0.00131
OCm 0.02537 0.03055 0.02528 0.00213 0.00829 -0.00350
ODo 0.03155 0.02444 0.01583 0.00266 0.00722 0.00131
ODm 0.02927 0.02269 0.01627 0.00000 0.00321 0.00088
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb1 0.29248 -0.00054 0.14784 1.00000
Si1o 0.00710 -0.80854 0.21900 0.51300
Fe1o 0.00710 -0.80854 0.21900 0.48700
Si1m 0.00730 -0.19027 0.22280 0.61100
Fe1m 0.00730 -0.19027 0.22280 0.38900
Si2o 0.72020 -0.88080 0.34220 0.89000
Fe2o 0.72020 -0.88080 0.34220 0.11000
Si2m 0.71970 -0.11780 0.34430 0.89800
Fe2m 0.71970 -0.11780 0.34430 0.10200
OA1 0.66570 0.00080 0.28210 1.00000
OA2 0.00020 -0.14820 0.00510 1.00000
OBo 0.82170 -0.84220 0.22280 1.00000
OBm 0.82420 -0.15760 0.22720 1.00000
OCo 0.04670 -0.67990 0.26330 1.00000
OCm 0.04580 -0.31720 0.26710 1.00000
ODo 0.17360 -0.87490 0.41140 1.00000
ODm 0.17020 -0.12640 0.41380 1.00000