/usr/share/avogadro/crystals/carbonates/Li2CO3-Zabuyelite.cif is in avogadro-data 1.2.0-3.
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# All data on this site have been placed in the public domain by the
# contributors.
#------------------------------------------------------------------------------
#$Date: 2010-06-10 15:11:07 +0000 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: svn://cod.ibt.lt/cod/cif/9/9008283.cif $
#------------------------------------------------------------------------------
#
# 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_9008283
loop_
_publ_author_name
'Effenberger, H.'
'Zemann, J.'
_publ_section_title
;
Verfeinerung der kristallstruktur des lithiumkarbonates, Li2CO3
;
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_page_first 133
_journal_page_last 138
_journal_volume 150
_journal_year 1979
_chemical_formula_sum 'C Li2 O3'
_chemical_name_mineral Zabuyelite
_space_group_IT_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90
_cell_angle_beta 114.83
_cell_angle_gamma 90
_cell_length_a 8.3593
_cell_length_b 4.9725
_cell_length_c 6.1975
_cell_volume 233.795
_exptl_crystal_density_diffrn 2.099
_[local]_cod_chemical_formula_sum_orig 'Li2 C O3'
_cod_database_code 9008283
_amcsd_database_code AMCSD#0010487
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,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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
Li 0.01545 0.01741 0.01779 0.00134 0.00735 0.00156
C 0.01021 0.01177 0.00817 0.00000 0.00411 0.00000
O1 0.01370 0.00752 0.03109 0.00000 0.00800 0.00000
O2 0.01079 0.01215 0.01635 0.00306 0.00519 0.00142
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li 0.19650 0.44840 0.83440
C 0.00000 0.06570 0.25000
O1 0.00000 0.32130 0.25000
O2 0.14590 -0.06350 0.31270
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