#------------------------------------------------------------------------------
#$Date: 2023-03-27 09:00:38 +0200 (Mon 27 de Mar de 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/68/9016895.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_9016895
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: CaZrTiFe0.5Nb0.5O7
;
_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 Fe Nb0.99 O14 Ti2.01 Zr2'
_chemical_name_mineral           Stefanweissite
_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                 100.60200
_cell_angle_gamma                90
_cell_length_a                   12.527951
_cell_length_b                   7.304224
_cell_length_c                   11.426725
_cell_volume                     1027.775
_database_code_amcsd             0020828
_exptl_crystal_density_diffrn    4.722
_cod_data_source_file            inputs/fixed/downloads/05/05247.cif
_cod_data_source_block           05247
_cod_original_formula_sum        'Ca2 Zr2 Ti2.01 Fe Nb.99 O14'
_cod_database_code               9016895
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 0.37500 0.12327 0.49615 1.00000 0.00885
Zr 0.12062 0.12688 0.97294 1.00000 0.01558
Ti1 0.24985 0.12456 0.74455 0.47000 0.01216
Fe1 0.24985 0.12456 0.74455 0.17000 0.01216
Nb1 0.24985 0.12456 0.74455 0.36000 0.01216
Ti2 0.47068 0.05956 0.25189 0.17000 0.00799
Fe2 0.47068 0.05956 0.25189 0.33000 0.00799
Ti3 0.00000 0.12743 0.25000 0.73000 0.01454
Nb3 0.00000 0.12743 0.25000 0.27000 0.01454
O1 0.30127 0.13051 0.28278 1.00000 0.02033
O2 0.46962 0.13773 0.09720 1.00000 0.01115
O3 0.20534 0.08372 0.57080 1.00000 0.00808
O4 0.39595 0.16728 0.71794 1.00000 0.01232
O5 0.71063 0.17600 0.58300 1.00000 0.01167
O6 -0.00320 0.12173 0.41761 1.00000 0.01108
O7 0.11246 0.05264 0.79133 1.00000 0.01009
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020828
