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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/93/9009358.cif $
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#
# 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_9009358
loop_
_publ_author_name
'Giuseppetti, G.'
'Tadini, C.'
'Oddone, M.'
_publ_section_title
;
 Cenosite-(Y) from Baveno, Novara (Italy): crystal structure
 Locality: Baveno, Novara, Italy
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              153
_journal_page_last               164
_journal_volume                  1989
_journal_year                    1989
_chemical_formula_sum            'C H2 Ca2 O16 Si4 Y2'
_chemical_name_mineral           Kainosite-(Y)
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2bc 2a'
_symmetry_space_group_name_H-M   'P m n b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.011
_cell_length_b                   14.310
_cell_length_c                   6.757
_cell_volume                     1258.068
_exptl_crystal_density_diffrn    3.381
_cod_original_formula_sum        'Ca2 Y2 Si4 C O16 H2'
_cod_database_code               9009358
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
x,1/2+y,1/2-z
-x,1/2-y,1/2+z
-x,-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
Ca 0.01973 0.01452 0.01434 -0.00283 0.00178 -0.00294
Y 0.01715 0.01141 0.00925 0.00094 -0.00223 -0.00049
Si1 0.01458 0.01245 0.01064 0.00094 0.00045 0.00000
Si2 0.01458 0.01245 0.01110 0.00000 -0.00045 0.00000
C1 0.01973 0.02075 0.01457 0.00000 0.00000 0.00294
O1 0.02144 0.01245 0.01781 -0.00094 -0.00134 0.00049
O2 0.01801 0.01764 0.01087 0.00094 0.00045 -0.00049
O3 0.02401 0.01764 0.01087 0.00283 -0.00045 0.00147
O4 0.01458 0.02282 0.01804 0.00000 0.00000 0.00049
O5 0.01629 0.01867 0.01318 -0.00189 -0.00178 -0.00098
O6 0.02144 0.01452 0.01434 -0.00094 0.00178 0.00147
O7 0.01458 0.02282 0.01249 0.00000 0.00000 -0.00098
O8 0.01887 0.01764 0.02776 -0.00094 0.00178 0.00245
O9 0.02230 0.01764 0.02290 0.00000 0.00000 0.00147
O10 0.02916 0.02801 0.02220 0.00000 0.00000 -0.00245
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.07720 0.45230 0.30010 0.01621
Y 0.05680 0.21870 0.11170 0.01254
Si1 0.13070 0.14690 0.61120 0.01254
Si2 0.13120 0.43090 0.83890 0.01279
C1 0.25000 0.12430 0.11290 0.01849
O1 0.11270 0.03530 0.55690 0.01735
O2 0.05240 0.17070 0.79270 0.01532
O3 0.09540 0.21640 0.43820 0.01735
O4 0.25000 0.16000 0.67290 0.01836
O5 0.05250 0.41960 0.65400 0.01608
O6 0.11110 0.36130 0.01900 0.01672
O7 0.25000 0.42660 0.75710 0.01659
O8 0.16390 0.08170 0.11480 0.02140
O9 0.25000 0.21420 0.10780 0.02090
O10 0.25000 0.38100 0.36250 0.02660
H1 0.25000 0.31900 0.33500 0.03800
H2 0.25000 0.36900 0.50600 0.03800