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#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004471.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_9004471
loop_
_publ_author_name
'Groat L A'
_publ_section_title
;
 The crystal structure of gerenite-(Y), (Ca,Na)2(Y,REE)3Si6O18.2H2O,
 a cyclosilicate mineral
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              801
_journal_page_last               808
_journal_volume                  36
_journal_year                    1998
_chemical_formula_sum            'Ca2 H4 O20 Si6 Y3'
_[local]_cod_chemical_formula_sum_orig 'Si6 Y3 Ca2 O20 H4'
_chemical_name_mineral           Gerenite-(Y)
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.36
_cell_angle_beta                 100.52
_cell_angle_gamma                116.57
_cell_length_a                   9.257
_cell_length_b                   9.684
_cell_length_c                   5.520
_cell_volume                     422.577
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
Si1 0.36470 0.25080 0.38250
Si2 0.11950 0.36800 0.10210
Si3 0.75950 0.12510 0.76880
Y1 0.50000 0.50000 0.00000
Y2 0.78140 0.36420 0.31710
Ca 0.62110 0.93290 0.17300
O1 0.66990 0.15540 0.97750
O2 0.59810 0.70880 0.31890
O3 0.52210 0.34370 0.26960
O4 0.96110 0.21830 0.88950
O5 0.76000 0.51450 0.03940
O6 0.70810 0.16250 0.50400
O7 0.05360 0.44440 0.30620
O8 0.29370 0.06440 0.27600
O9 0.22380 0.29350 0.24800
Wat 0.90810 0.99840 0.26750
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
Si1 0.01390 0.01380 0.00770 0.00840 0.00340 0.00320
Si2 0.01110 0.01320 0.00710 0.00640 0.00310 0.00020
Si3 0.01340 0.01740 0.00700 0.00970 0.00340 0.00160
Y1 0.03140 0.02380 0.01090 0.02170 -0.00930 -0.00630
Y2 0.01030 0.01800 0.00780 0.00750 0.00210 0.00180
Ca 0.01670 0.01780 0.01950 0.00950 0.00440 0.00460
O1 0.01610 0.01800 0.01810 0.00830 0.00410 -0.00120
O2 0.04020 0.02990 0.00400 0.01640 -0.00050 0.00090
O3 0.02420 0.02650 0.04460 0.01650 0.02310 0.02150
O4 0.01390 0.02600 0.01390 0.00580 -0.00290 -0.00880
O5 0.03130 0.02500 0.02020 0.01320 0.01690 0.00990
O6 0.01720 0.01870 0.00820 0.00440 -0.00240 0.00230
O7 0.01370 0.02330 0.01260 0.01080 0.00630 0.00200
O8 0.02270 0.01210 0.01920 0.00720 0.00030 -0.00440
O9 0.05100 0.04820 0.03620 0.04490 -0.01370 -0.00570
Wat 0.04150 0.08720 0.04510 0.03180 0.01030 0.01690