#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009220.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_9009220
loop_
_publ_author_name
'Rossell, H. J.'
_publ_section_title
;
 Zirconolite - a fluorite-related superstructure
 Locality: Synthetic
 Note polytype Zirconolite-2M
;
_journal_name_full               Nature
_journal_page_first              282
_journal_page_last               283
_journal_volume                  283
_journal_year                    1980
_chemical_formula_sum            'Ca2 O14 Ti4 Zr2'
_chemical_name_mineral           Zirconolite
_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                 100.533
_cell_angle_gamma                90
_cell_length_a                   12.4458
_cell_length_b                   7.2734
_cell_length_c                   11.3942
_cell_volume                     1014.060
_exptl_crystal_density_diffrn    4.442
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_11145'
_[local]_cod_chemical_formula_sum_orig 'Ca2 Zr2 Ti4 O14'
_cod_database_code               9009220
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
CaM1 0.37180 0.12450 0.49520 1.00000
ZrM2 0.12250 0.12220 -0.02580 0.93000
TiM2 0.12250 0.12220 -0.02580 0.07000
TiM3 0.24980 0.12230 0.74650 1.00000
TiM4 0.50000 0.05500 0.25000 0.86000
ZrM4 0.50000 0.05500 0.25000 0.14000
TiM5 0.00000 0.12700 0.25000 1.00000
O1 0.31000 0.13300 0.27500 1.00000
O2 0.47000 0.14600 0.10200 1.00000
O3 0.19700 0.08300 0.57300 1.00000
O4 0.40300 0.17400 0.71900 1.00000
O5 0.70200 0.16900 0.59000 1.00000
O6 -0.00100 0.11100 0.41400 1.00000
O7 0.11900 0.05500 0.78800 1.00000