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#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006166.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_2006166
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  534
_journal_page_last  536
_publ_section_title
;
Strontium Metasilicate, SrSiO~3~
;
loop_
_publ_author_name
 'Nishi, Fumito'
_chemical_formula_sum  'O3 Si Sr'
_chemical_formula_iupac  'Sr Si O3'
_chemical_formula_weight  163.71
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
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'
_cell_length_a  12.333(2)
_cell_length_b  7.1460(10)
_cell_length_c  10.8850(10)
_cell_angle_alpha  90
_cell_angle_beta  111.570(10)
_cell_angle_gamma  90
_cell_volume  892.1(2)
_cell_formula_units_Z  12
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  3.67
_refine_ls_R_factor_obs   .056
_refine_ls_wR_factor_obs   .067
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Sr(1) .08730(10)
 .2396(2) .4992(2)  .0051(2)
 Sr(2) .25 .25 0  .0050(3)
 Si(1) .1241(3) .4574(5) .2460(4)  .0031(5)
 Si(2) 0 .8319(7) .25  .0035(7)
 O(1) .1272(9) .4067(15) .1045(9)  .0087(15)
 O(2) .2220(8) .4059(16) .3832(11)  .0102(16)
 O(3) .1072(8) .6903(13) .2495(10)  .0049(13)
 O(4) .0468(8) .9342(14) .3888(9)  .0069(14)
 O(5) 0 .369(2) .25  .006(2)
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
 Sr(1) .0039(3) .0043(4) .0066(4) .0011(4) .0017(3) -.0007(4)
 Sr(2) .0034(5) .0063(8) .0063(7) .0014(5) .0017(5) .0003(6)
 Si(1) .0024(11) .0042(12) .0032(11) .0014(9) .0007(9) .0005(10)
 Si(2) .0031(16) .0042(16) .0045(18) .0 .0021(14) .0
 O(1) .011(3) .008(3) .005(3) -.004(3) .003(3) -.005(3)
 O(2) .003(3) .013(4) .018(4) -.003(3) .005(3) .001(4)
 O(3) .009(3) .004(3) .004(3) .001(2) .005(3)  .000(2)
 O(4) .006(3) .008(3) .009(3) -.001(3) .005(3) .003(3)
 O(5) .009(5) .005(5) .005(5) .0 .002(4) .0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
 Sr(1) O(4) . 1_545 2.453(11) yes
 Sr(1) O(2) . 6_556 2.457(9) yes
 Sr(1) O(5) . . 2.688(5) yes
 Sr(1) O(3) . 3_565 2.691(11) yes
 Sr(1) O(4) . 5_566 2.692(11) yes
 Sr(1) O(2) . . 2.703(13) yes
 Sr(1) O(1) . 7_555 2.739(10) yes
 Sr(1) O(1) . 3_565 2.744(11) yes
 Sr(2) O(1) . . 2.471(12) yes
 Sr(2) O(1) . 6_555 2.471(12) yes
 Sr(2) O(3) . 3_564 2.681(9) yes
 Sr(2) O(3) . 8_545 2.681(9) yes
 Sr(2) O(4) . 3_564 2.692(9) yes
 Sr(2) O(4) . 8_545 2.692(9) yes
 Sr(2) O(2) . 3_564 2.731(12) yes
 Sr(2) O(2) . 8_545 2.731(12) yes
 Si(1) O(2) . . 1.580(10) yes
 Si(1) O(1) . . 1.596(12) yes
 Si(1) O(5) . . 1.671(7) yes
 Si(1) O(3) . . 1.679(10) yes
 Si(2) O(4) . . 1.584(10) yes
 Si(2) O(4) . 7_555 1.584(10) yes
 Si(2) O(3) . . 1.666(11) yes
 Si(2) O(3) . 7_555 1.666(11) yes