#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000709.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_9000709
loop_
_publ_author_name
'Ghose S'
'Wan C'
_publ_section_title
;
 Agrellite, Na(Ca,RE)2Si4O10F: A layer structure with silicate tubes
;
_journal_name_full               'American Mineralogist'
_journal_page_first              563
_journal_page_last               572
_journal_volume                  64
_journal_year                    1979
_chemical_formula_sum            'Ca1.905 Eu0.095 F Na O10 Si4'
_[local]_cod_chemical_formula_sum_orig '(Ca1.905 Eu.095) Na Si4 F O10'
_chemical_name_mineral           Agrellite
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.88
_cell_angle_beta                 116.65
_cell_angle_gamma                94.32
_cell_length_a                   7.759
_cell_length_b                   18.946
_cell_length_c                   6.986
_cell_volume                     914.669
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
Ca1 0.99796 0.21554 0.99620 0.85300
Eu1 0.99796 0.21554 0.99620 0.14700
Ca2 0.54176 0.28461 0.01966 0.97800
Eu2 0.54176 0.28461 0.01966 0.02200
Ca3 0.45521 0.72007 0.48010 0.99300
Eu3 0.45521 0.72007 0.48010 0.00700
Ca4 0.00155 0.78166 0.50022 0.98500
Eu4 0.00155 0.78166 0.50022 0.01500
Na1 0.23539 0.99102 0.86794 1.00000
Na2 0.26104 0.50234 0.13576 1.00000
Si1 0.20870 0.93103 0.35569 1.00000
Si2 0.30739 0.56807 0.65542 1.00000
Si3 0.48573 0.87795 0.21377 1.00000
Si4 0.02460 0.61933 0.79397 1.00000
Si5 0.16705 0.08998 0.33394 1.00000
Si6 0.67404 0.59022 0.34109 1.00000
Si7 0.48619 0.87771 0.77347 1.00000
Si8 0.02139 0.61974 0.23430 1.00000
F1 0.76070 0.76100 0.12680 1.00000
F2 0.23530 0.24510 0.35950 1.00000
O1 0.34530 0.93510 0.61380 1.00000
O2 0.16410 0.56390 0.39740 1.00000
O3 0.10280 0.00480 0.30230 1.00000
O4 0.58910 0.50650 0.29600 1.00000
O5 0.34830 0.93520 0.23560 1.00000
O6 0.17220 0.56400 0.78040 1.00000
O7 0.06200 0.86340 0.28220 1.00000
O8 0.45430 0.63550 0.72560 1.00000
O9 0.39380 0.79900 0.19010 1.00000
O10 0.11020 0.69910 0.81690 1.00000
O11 0.51300 0.90640 0.00720 1.00000
O12 0.99580 0.59130 0.00120 1.00000
O13 0.70130 0.89240 0.41170 1.00000
O14 0.81360 0.60010 0.59640 1.00000
O15 0.97430 0.12950 0.23680 1.00000
O16 0.49840 0.63820 0.25620 1.00000
O17 0.70190 0.89220 0.79110 1.00000
O18 0.80790 0.60320 0.21800 1.00000
O19 0.39470 0.79860 0.70670 1.00000
O20 0.10820 0.69930 0.29620 1.00000
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
Ca1 1.65000 0.93000 0.90000 0.00000 0.72000 0.25000
Eu1 1.65000 0.93000 0.90000 0.00000 0.72000 0.25000
Ca2 1.42000 0.76000 0.83000 0.03000 0.66000 0.18000
Eu2 1.42000 0.76000 0.83000 0.03000 0.66000 0.18000
Ca3 1.33000 0.85000 0.89000 0.01000 0.71000 0.21000
Eu3 1.33000 0.85000 0.89000 0.01000 0.71000 0.21000
Ca4 1.94000 1.01000 1.24000 0.14000 1.08000 0.27000
Eu4 1.94000 1.01000 1.24000 0.14000 1.08000 0.27000
Na1 1.51000 2.87000 2.86000 0.05000 0.80000 0.29000
Na2 1.39000 3.70000 3.31000 -0.03000 0.74000 0.40000
Si1 1.06000 0.69000 0.76000 0.08000 0.51000 0.27000
Si2 1.05000 0.70000 0.83000 0.12000 0.54000 0.28000
Si3 1.08000 0.82000 0.63000 -0.01000 0.56000 0.20000
Si4 0.93000 0.78000 0.74000 0.00000 0.46000 0.18000
Si5 0.92000 0.77000 0.74000 0.05000 0.48000 0.23000
Si6 0.87000 0.70000 0.85000 0.06000 0.45000 0.21000
Si7 1.07000 0.75000 0.68000 -0.04000 0.55000 0.21000
Si8 0.94000 0.81000 0.67000 0.02000 0.50000 0.23000
F1 1.70000 2.43000 4.23000 -0.02000 1.17000 0.82000
F2 1.80000 2.23000 3.56000 -0.03000 0.69000 0.03000
O1 1.67000 1.17000 0.79000 0.08000 0.32000 0.29000
O2 1.70000 1.11000 0.85000 0.35000 0.28000 0.38000
O3 1.43000 0.77000 1.22000 0.19000 0.76000 0.29000
O4 1.07000 0.66000 1.48000 0.13000 0.58000 0.26000
O5 1.82000 1.15000 1.53000 0.24000 1.35000 0.24000
O6 1.55000 1.24000 1.76000 0.38000 1.31000 0.28000
O7 1.63000 1.09000 1.41000 -0.14000 0.96000 0.11000
O8 1.36000 0.98000 1.06000 -0.12000 0.64000 0.19000
O9 1.92000 0.87000 0.78000 -0.28000 0.90000 0.03000
O10 1.26000 0.91000 1.76000 0.00000 0.58000 0.34000
O11 1.77000 1.05000 0.74000 -0.15000 0.82000 0.21000
O12 1.72000 1.61000 0.91000 -0.05000 0.84000 0.03000
O13 1.40000 2.10000 1.07000 -0.08000 0.33000 -0.11000
O14 1.43000 1.79000 0.96000 0.06000 0.20000 -0.08000
O15 1.14000 1.13000 1.30000 0.45000 0.60000 0.61000
O16 1.33000 1.13000 1.03000 0.53000 0.48000 0.42000
O17 1.53000 2.15000 1.47000 0.04000 1.08000 0.45000
O18 1.36000 1.78000 2.03000 0.05000 1.23000 0.62000
O19 1.93000 0.77000 1.19000 0.02000 0.92000 0.12000
O20 1.28000 0.80000 1.43000 -0.24000 0.60000 0.12000