#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004127.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_9004127
loop_
_publ_author_name
'Mellini M'
'Merlino S'
_publ_section_title
;
 Caysichite: A double crankshaft chain structure
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              81
_journal_page_last               88
_journal_volume                  16
_journal_year                    1978
_chemical_formula_sum            'C3 H9 Ca1.5 O23 Si4 Y2.5'
_[local]_cod_chemical_formula_sum_orig 'Y2.5 Ca1.5 Si4 O23 C3 H9'
_chemical_name_mineral           Caysichite-(Y)
_symmetry_space_group_name_H-M   'C c m 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.27
_cell_length_b                   13.91
_cell_length_c                   9.73
_cell_volume                     1796.019
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,z
1/2+x,1/2-y,z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+z
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
Y 0.14030 0.17100 0.04220 1.00000 ?
Ca 0.14710 0.16470 0.45740 0.75000 ?
Y 0.14710 0.16470 0.45740 0.25000 ?
Si1 0.39900 0.11030 0.08800 1.00000 ?
Si2 0.40690 0.11180 0.40390 1.00000 ?
O1 0.36720 0.00000 0.06180 1.00000 ?
O2 0.37740 0.00000 0.43110 1.00000 ?
O3 0.43900 0.12280 0.24570 1.00000 ?
O4 0.30920 0.18080 0.05590 1.00000 ?
O5 0.31870 0.18310 0.45550 1.00000 ?
O6 0.49530 0.13820 -0.00540 1.00000 ?
Wat12 0.15200 0.27800 0.24820 1.00000 ?
Wat13 0.34780 0.00000 0.74450 1.00000 ?
Wat14 0.16980 0.00000 0.52970 0.50000 ?
O-H14 0.16980 0.00000 0.52970 0.50000 ?
C1 0.06810 0.15270 0.75620 1.00000 0.01127
C2 0.16220 0.00000 0.18510 1.00000 0.00861
O7 0.16320 0.13810 0.77010 1.00000 0.03052
O8 0.02260 0.15970 0.64070 1.00000 0.01596
O9 0.02000 0.16350 0.86930 1.00000 0.01381
O10 0.13910 0.00000 0.05830 1.00000 0.02014
O11 0.17210 0.08090 0.25380 1.00000 0.00874
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
Y 0.00812 0.01441 0.01386 0.00196 -0.00085 0.00357
Ca 0.01044 0.01941 0.01535 -0.00374 0.00170 -0.00398
Y 0.01044 0.01941 0.01535 -0.00374 0.00170 -0.00398
Si1 0.00500 0.00206 0.00436 -0.00094 -0.00268 0.00062
Si2 0.00161 0.00147 0.00082 -0.00065 0.00046 0.00014
O1 0.00758 0.00020 0.00101 0.00000 -0.00334 0.00000
O2 0.01151 0.01255 0.00638 0.00000 0.00922 0.00000
O3 0.01160 0.00706 0.00484 -0.00290 -0.00674 -0.00199
O4 0.00375 0.00970 0.00700 0.00000 0.00124 0.00528
O5 0.00946 0.00696 0.01017 0.00458 -0.00196 -0.00542
O6 0.01186 0.02255 0.01074 0.00355 0.00752 -0.00528
Wat12 0.01124 0.01039 0.01223 -0.00196 0.00772 0.00034
Wat13 0.07583 0.09214 0.07914 0.00000 -0.06214 0.00000
Wat14 0.06245 0.00882 0.02782 0.00000 0.02355 0.00000
OH14 0.06245 0.00882 0.02782 0.00000 0.02355 0.00000
_cod_database_code 9004127