#------------------------------------------------------------------------------
#$Date: 2023-03-27 09:00:38 +0200 (Mon 27 de Mar de 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/68/9016898.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_9016898
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: CaZrFeNbO7, model 3
;
_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 Fe2 Nb2 O14 Zr2'
_chemical_name_mineral           Laachite
_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                 100.66950
_cell_angle_gamma                90
_cell_length_a                   12.670281
_cell_length_b                   7.378349
_cell_length_c                   11.525772
_cell_volume                     1058.867
_database_code_amcsd             0020831
_exptl_crystal_density_diffrn    4.919
_cod_data_source_file            inputs/fixed/downloads/05/05250.cif
_cod_data_source_block           05250
_cod_original_formula_sum        'Ca2 Zr2 Fe2 Nb2 O14'
_cod_database_code               9016898
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 0.37665 0.12293 0.49666 1.00000 0.01770
Zr 0.11915 0.12839 0.97453 1.00000 0.02580
Fe1 0.24856 0.12356 0.74309 0.21000 0.00920
Nb1 0.24856 0.12356 0.74309 0.79000 0.00920
Fe2 0.46946 0.06708 0.25155 0.50000 0.02390
Fe3 0.00000 0.13079 0.25000 0.58000 0.01250
Nb3 0.00000 0.13079 0.25000 0.42000 0.01250
O1 0.30083 0.12864 0.28376 1.00000 0.01780
O2 0.46886 0.13961 0.09774 1.00000 0.01670
O3 0.20485 0.08221 0.56824 1.00000 0.01250
O4 0.39554 0.16499 0.71682 1.00000 0.01460
O5 0.71011 0.18073 0.58384 1.00000 0.01530
O6 -0.00603 0.12121 0.41724 1.00000 0.01450
O7 0.11093 0.05351 0.79435 1.00000 0.01850
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020831
