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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/08/9000873.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_9000873
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: polytype zirconolite-3O
 Locality: Campi Flegrei, Italy
;
_journal_name_full               'American Mineralogist'
_journal_page_first              262
_journal_page_last               276
_journal_volume                  68
_journal_year                    1983
_chemical_formula_sum
'Ca1.058 Ce0.818 Fe0.982 Na0.09 Nb0.707 O14 Ta0.02 Th0.034 Ti2.273 Zr2'
_chemical_name_mineral           Zirconolite
_space_group_IT_number           64
_space_group_name_Hall           '-A 2 2ab'
_space_group_name_H-M_alt        'A e a m'
_symmetry_space_group_name_Hall  '-A 2 2ab'
_symmetry_space_group_name_H-M   'A e a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.148
_cell_length_b                   14.147
_cell_length_c                   7.278
_cell_formula_units_Z            4
_cell_volume                     1044.857
_exptl_crystal_density_diffrn    5.126
_cod_original_sg_symbol_H-M      'A c a m'
_cod_original_formula_sum
'(Ca1.058 Na.09 Th.034 Ce.818) Zr2 (Ti2.273 Nb.707 Ta.02) Fe.982 O14'
_cod_database_code               9000873
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,1/2-y,z
1/2+x,-y,1/2+z
1/2-x,1/2+y,-z
1/2-x,+y,1/2-z
x,y,-z
x,1/2+y,1/2-z
-x,-y,z
-x,1/2-y,1/2+z
1/2-x,1/2+y,z
1/2-x,+y,1/2+z
1/2+x,1/2-y,-z
1/2+x,-y,1/2-z
-x,-y,-z
-x,1/2-y,1/2-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
Ca1 0.75000 0.11594 0.25000 0.52900 ?
Na1 0.75000 0.11594 0.25000 0.04500 ?
Th1 0.75000 0.11594 0.25000 0.01700 ?
Ce1 0.75000 0.11594 0.25000 0.40900 ?
Zr1 0.01505 0.23319 0.50000 1.00000 ?
Ti1 0.00000 0.00000 0.00000 0.51700 ?
Nb1 0.00000 0.00000 0.00000 0.46900 ?
Ta1 0.00000 0.00000 0.00000 0.01400 ?
Ti2 0.25000 0.13323 0.25000 0.87800 ?
Nb2 0.25000 0.13323 0.25000 0.11900 ?
Ta2 0.25000 0.13323 0.25000 0.00300 ?
Fe1 0.00000 0.00000 0.43060 0.46200 ?
Fe2 0.03900 0.01500 0.50000 0.02900 0.00380
O1 0.12590 0.03330 0.19030 1.00000 ?
O2 0.11970 0.23310 0.21040 1.00000 ?
O3 -0.10070 0.10890 0.50000 1.00000 ?
O4 -0.09040 0.12950 0.00000 1.00000 ?
O5 0.17990 0.13960 0.50000 1.00000 ?
_database_code_amcsd 0000892
