#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/59/9015981.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_9015981
loop_
_publ_author_name
'Rossell, H. J.'
_publ_section_title
;
 Calzirtite - A fluorite-related superstructure
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              593
_journal_page_last               595
_journal_volume                  38
_journal_year                    1982
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca O8 Ti Zr2.5'
_chemical_name_mineral           Calzirtite
_space_group_IT_number           142
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   15.2203
_cell_length_b                   15.2203
_cell_length_c                   10.1224
_cell_volume                     2344.930
_database_code_amcsd             0019376
_exptl_crystal_density_diffrn    5.031
_[local]_cod_cif_authors_sg_H-M  'I 41/a c d'
_[local]_cod_chemical_formula_sum_orig 'Ca Ti Zr2.5 O8'
_cod_database_code               9015981
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/4-y,3/4-x,3/4+z
3/4-y,1/4-x,1/4+z
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,1/4-z
1/4+y,3/4-x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4+x,1/4+z
3/4-y,1/4+x,3/4+z
1/2+x,-y,z
+x,1/2-y,1/2+z
1/2-x,y,-z
-x,1/2+y,1/2-z
1/2+x,y,1/2-z
+x,1/2+y,-z
1/2-x,-y,1/2+z
-x,1/2-y,+z
1/4+y,1/4+x,1/4+z
3/4+y,3/4+x,3/4+z
1/4-y,1/4-x,1/4-z
3/4-y,3/4-x,3/4-z
1/4-y,1/4+x,3/4-z
3/4-y,3/4+x,1/4-z
1/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+z
-x,y,1/2+z
1/2-x,1/2+y,+z
x,-y,1/2-z
1/2+x,1/2-y,-z
-x,-y,-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
Ca 0.33250 0.58250 0.12500 1.00000 0.00443
TiM1 0.01200 0.26200 0.12500 0.07000 0.00443
ZrM1 0.01200 0.26200 0.12500 0.43000 0.00443
TiM1 0.16880 0.41880 0.12500 0.93000 0.00443
ZrM2 0.16880 0.41880 0.12500 0.07000 0.00443
Zr -0.01780 0.58840 0.11040 1.00000 0.00443
O1 0.07840 -0.00790 -0.04450 1.00000 0.00443
O2 0.06510 0.16940 -0.00440 1.00000 0.00443
O3 0.11140 0.33230 0.00130 1.00000 0.00443
O4 0.25000 -0.03620 0.00000 1.00000 0.00443
O5 0.25000 0.18310 0.00000 1.00000 0.00443