#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/08/9000874.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_9000874
loop_
_publ_author_name
'Mazzi, F.'
'Munno, R.'
_publ_section_title
;Calciobetafite (new mineral of the pyrochlore group) and related minerals
 from Campi Flegrei, Italy; crystal structures of polymignyte and zirkelite:
 comparison with pyrochlore and zirconolite Note: B(2,3) for Ti61 has been
 changed to satisfy symmetry constraints
;
_journal_name_full               'American Mineralogist'
_journal_page_first              262
_journal_page_last               276
_journal_volume                  68
_journal_year                    1983
_chemical_formula_sum
'Ca0.84 Ce0.595 Fe Na0.31 Nb0.524 O14 Ta0.316 Th0.265 Ti2.16 Zr2'
_chemical_name_mineral           Zirkelite
_space_group_IT_number           152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.287
_cell_length_b                   7.287
_cell_length_c                   16.886
_cell_formula_units_Z            3
_cell_volume                     776.524
_database_code_amcsd             0000893
_exptl_crystal_density_diffrn    5.499
_cod_original_formula_sum
'Ca.84 Na.31 Th.265 Ce.595 Zr2 (Ti2.16 Nb.524 Ta.316) Fe O14'
_cod_database_code               9000874
loop_
_space_group_symop_operation_xyz
x,y,z
y,x,-z
-y,x-y,1/3+z
-x,-x+y,1/3-z
-x+y,-x,2/3+z
x-y,-y,2/3-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
Ca81 0.83240 0.00000 0.33333 0.59000 ?
Na81 0.83240 0.00000 0.33333 0.06000 ?
Th81 0.83240 0.00000 0.33333 0.01500 ?
Ce81 0.83240 0.00000 0.33333 0.34500 ?
Ca82 0.32950 0.00000 0.33333 0.25000 ?
Na82 0.32950 0.00000 0.33333 0.25000 ?
Th82 0.32950 0.00000 0.33333 0.25000 ?
Ce82 0.32950 0.00000 0.33333 0.25000 ?
Zr7 0.16530 0.66760 0.01660 1.00000 ?
Ti61 0.33300 0.00000 0.83333 0.78000 ?
Nb61 0.33300 0.00000 0.83333 0.21400 ?
Ta61 0.33300 0.00000 0.83333 0.00600 ?
Ti62 0.49700 0.33400 0.16400 0.69000 ?
Nb62 0.49700 0.33400 0.16400 0.15500 ?
Ta62 0.49700 0.33400 0.16400 0.15500 ?
Fe5 0.04400 0.89400 0.16900 0.50000 ?
O1 0.59500 0.63400 0.14280 1.00000 0.01267
O2 0.01000 0.82000 0.05790 1.00000 0.00887
O3 0.52700 0.31400 0.04880 1.00000 0.01900
O4 0.20200 0.22700 0.14420 1.00000 0.01773
O5 0.53200 0.89000 0.05360 1.00000 0.01520
O6 0.94700 0.31200 0.05400 1.00000 0.00887
O7 0.20700 0.61600 0.14250 1.00000 0.01520
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000893
