#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/08/9000850.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_9000850
loop_
_publ_author_name
'Sinclair, W.'
'Eggleton, R. A.'
_publ_section_title
;
 Structure refinement of zirkelite from Kaiserstuhl, West Germany
;
_journal_name_full               'American Mineralogist'
_journal_page_first              615
_journal_page_last               620
_journal_volume                  67
_journal_year                    1982
_chemical_formula_sum            'Ca1.74 Fe0.91 Nb0.98 O14 Th0.26 Ti2.11 Zr2'
_chemical_name_mineral           Zirkelite
_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                 100.33
_cell_angle_gamma                90
_cell_length_a                   12.431
_cell_length_b                   7.224
_cell_length_c                   11.483
_cell_formula_units_Z            4
_cell_volume                     1014.477
_database_code_amcsd             0000869
_exptl_crystal_density_diffrn    5.103
_cod_original_formula_sum        '(Ca1.74 Th.26) Zr2 Ti2.11 Fe.91 Nb.98 O14'
_cod_database_code               9000850
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
Ca1 0.37520 0.12450 0.49710 0.87000
Th1 0.37520 0.12450 0.49710 0.13000
Zr2 0.12100 0.21610 -0.02390 0.85000
Ti2 0.12100 0.21610 -0.02390 0.15000
Fe3 0.25000 0.12520 0.74500 0.12500
Ti3 0.25000 0.12520 0.74500 0.37500
Nb3 0.25000 0.12520 0.74500 0.35000
Zr3 0.25000 0.12520 0.74500 0.15000
Fe4 0.47880 0.08920 0.25090 0.33000
Ti4 0.47880 0.08920 0.25090 0.17000
Ti5 0.00000 0.12790 0.25000 0.72000
Nb5 0.00000 0.12790 0.25000 0.28000
O1 0.30870 0.12430 0.28640 1.00000
O2 0.46930 0.13730 0.08910 1.00000
O3 0.20700 0.08570 0.56870 1.00000
O4 0.39570 0.16650 0.71510 1.00000
O5 0.71210 0.17000 0.58210 1.00000
O6 -0.00240 0.11570 0.41890 1.00000
O7 0.10860 0.06530 0.79170 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000869
