#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/84/9008431.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_9008431
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: annealed 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            'Ca2.43 Ce2.57 F0.8 H O12.1 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                120.038
_cell_length_a                   9.4932
_cell_length_b                   9.4985
_cell_length_c                   6.9371
_cell_volume                     541.514
_database_code_amcsd             0011043
_exptl_crystal_density_diffrn    4.604
_cod_original_formula_sum        '(Ca2.43 Ce2.57) Si3 O12.1 F.8 H'
_cod_database_code               9008431
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 0.33306 0.66670 -0.00540 0.58000 0.01482
Ce1a 0.33306 0.66670 -0.00540 0.42000 0.01482
Ca1b 0.33361 0.66653 0.49340 0.63000 0.01127
Ce1b 0.33361 0.66653 0.49340 0.37000 0.01127
Ca2a 0.99015 0.24053 0.24370 0.40000 0.01280
Ce2a 0.99015 0.24053 0.24370 0.60000 0.01280
Ca2b 0.24055 0.25039 0.74350 0.41000 0.01294
Ce2b 0.24055 0.25039 0.74350 0.59000 0.01294
Ca2c 0.25040 0.00989 0.24450 0.41000 0.01265
Ce2c 0.25040 0.00989 0.24450 0.59000 0.01265
Si1 0.02840 0.62960 0.25000 1.00000 0.00887
Si2 0.37020 0.39850 0.24300 1.00000 0.00912
Si3 0.60120 0.97150 0.24070 1.00000 0.00912
O1a 0.83540 0.51150 0.23600 1.00000 0.01684
O1b 0.48780 0.32300 0.23800 1.00000 0.01773
O1c 0.67590 0.16420 0.25300 1.00000 0.01748
O2a 0.40560 0.87390 0.22700 1.00000 0.01520
O2b 0.46810 0.59450 0.22600 1.00000 0.01229
O2c 0.12660 0.53280 0.26700 1.00000 0.01140
O3a 0.63920 0.90100 0.05380 1.00000 0.01077
O3b 0.68280 0.92370 0.42000 1.00000 0.01900
O3c 0.26130 0.36020 0.05460 1.00000 0.01089
O3d 0.24070 0.31710 0.42100 1.00000 0.02153
O3e 0.07620 0.75810 0.07060 1.00000 0.01672
O3f 0.09990 0.73800 0.43950 1.00000 0.01406
F -0.00040 0.99950 0.21170 0.80000 0.53422
O-H -0.00040 0.99950 0.21170 0.10000 0.78752
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0011043