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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/84/9008430.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9008430
loop_
_publ_author_name
'Noe D C'
'Hughes J M'
'Mariano A N'
'Drexler J W'
'Kato A'
_publ_section_title
;
 The crystal structure of monoclinic britholite-(Ce) and britholite-(Y)
 Note: unannealed sample
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              233
_journal_page_last               246
_journal_paper_doi               10.1524/zkri.1993.206.Part-2.233
_journal_volume                  206
_journal_year                    1993
_chemical_compound_source        'the Kipawa syenite gneiss complex'
_chemical_formula_sum            'Ca2.15 Ce2.85 F0.84 H O12.16 Si3'
_chemical_name_mineral           Britholite-(Ce)
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2c'
_symmetry_space_group_name_H-M   'P 1 1 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120.079
_cell_length_a                   9.5804
_cell_length_b                   9.5901
_cell_length_c                   6.9802
_cell_volume                     554.957
_database_code_amcsd             0011042
_exptl_crystal_density_diffrn    4.670
_cod_original_formula_sum        '(Ca2.15 Ce2.85) Si3 O12.16 F.84 H'
_cod_database_code               9008430
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-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
Ca1a 0.33350 0.66710 0.98600 0.19000 0.07168
Ce1a 0.33350 0.66710 0.98600 0.81000 0.07168
Ca1b 0.33290 0.66640 0.48840 0.71000 0.00038
Ce1b 0.33290 0.66640 0.48840 0.29000 0.00038
Ca2a 0.99050 0.24120 0.24400 0.40000 0.04002
Ce2a 0.99050 0.24120 0.24400 0.60000 0.04002
Ca2b 0.24070 0.25010 0.73800 0.42000 0.03964
Ce2b 0.24070 0.25010 0.73800 0.58000 0.03964
Ca2c 0.25020 0.00910 0.23300 0.43000 0.03774
Ce2c 0.25020 0.00910 0.23300 0.57000 0.03774
Si1 0.02560 0.62870 0.25000 1.00000 0.02660
Si2 0.37120 0.39800 0.24900 1.00000 0.02786
Si3 0.60240 0.97270 0.24800 1.00000 0.02913
O1a 0.83700 0.51100 0.23000 1.00000 0.04306
O1b 0.48900 0.32600 0.22300 1.00000 0.03800
O1c 0.67300 0.16500 0.22200 1.00000 0.03546
O2a 0.40500 0.87200 0.26900 1.00000 0.02406
O2b 0.46600 0.59500 0.25200 1.00000 0.04053
O2c 0.12900 0.53400 0.26200 1.00000 0.03166
O3a 0.63500 0.90200 0.04300 1.00000 0.02660
O3b 0.69200 0.93500 0.41000 1.00000 0.07346
O3c 0.27200 0.37000 0.04600 1.00000 0.02786
O3d 0.23900 0.30900 0.41700 1.00000 0.05066
O3e 0.06700 0.76000 0.06800 1.00000 0.06206
O3f 0.10000 0.73000 0.43600 1.00000 0.02913
F -0.00100 0.99800 0.19100 0.84000 0.10385
O-H -0.00100 0.99800 0.19100 0.16000 0.10385