#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/68/9016894.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_9016894
loop_
_publ_author_name
'Whittle, K. R.'
'Hyatt, N. C.'
'Smith, K. L.'
'Margiolaki, I.'
'Berry, F. J.'
'Knight, K. S.'
'Lumpkin, G. R.'
_publ_section_title
;
 Combined neutron and X-ray diffraction determination
 of disorder in doped zirconolite-2M
 Note: CaZrTi2O7
;
_journal_name_full               'American Mineralogist'
_journal_page_first              291
_journal_page_last               298
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca2 O14 Ti4 Zr2'
_chemical_name_mineral           Zirconolite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.56430
_cell_angle_gamma                90
_cell_length_a                   12.443024
_cell_length_b                   7.272901
_cell_length_c                   11.380867
_cell_formula_units_Z            4
_cell_volume                     1012.475
_database_code_amcsd             0020827
_exptl_crystal_density_diffrn    4.449
_cod_data_source_file            inputs/fixed/downloads/05/05246.cif
_cod_data_source_block           05246
_cod_original_formula_sum        'Ca2 Zr2 Ti4 O14'
_cod_database_code               9016894
loop_
_space_group_symop_operation_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
_atom_site_U_iso_or_equiv
Ca 0.37324 0.12636 0.49585 1.00000 0.00447
Zr 0.12310 0.12211 0.97463 1.00000 0.02187
Ti1 0.24953 0.12344 0.74674 1.00000 0.00346
Ti2 0.46960 0.05336 0.25244 0.50000 0.00270
Ti3 0.00000 0.12640 0.25000 1.00000 0.00302
O1 0.30569 0.12679 0.27877 1.00000 0.02260
O2 0.47061 0.13387 0.10057 1.00000 0.01540
O3 0.20838 0.08524 0.57122 1.00000 0.01610
O4 0.39869 0.16114 0.72062 1.00000 0.01740
O5 0.70759 0.17321 0.58342 1.00000 0.02080
O6 0.00327 0.12171 0.41889 1.00000 0.01720
O7 0.11190 0.05400 0.79053 1.00000 0.02130
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020827
