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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/9/00/11/9001164.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_9001164
loop_
_publ_author_name
'Peacor, D. R.'
'Dunn, P. J.'
_publ_section_title
;
 Dollaseite-(Ce) (Magnesium orthite redefined): Structure refinement and
 implications for F + M2+ substitutions in epidote-group minerals
 Note: Mg3-x coordinate has been corrected
;
_journal_name_full               'American Mineralogist'
_journal_page_first              838
_journal_page_last               842
_journal_volume                  73
_journal_year                    1988
_chemical_formula_sum
'Al0.985 Ca0.963 Ce1.037 F0.87 Fe0.148 H Mg1.867 O12.13 Si3'
_chemical_name_mineral           Dollaseite-(Ce)
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.3
_cell_angle_gamma                90
_cell_length_a                   8.934
_cell_length_b                   5.721
_cell_length_c                   10.176
_cell_formula_units_Z            2
_cell_volume                     474.030
_database_code_amcsd             0001187
_exptl_crystal_density_diffrn    3.923
_cod_original_formula_sum
'(Ca.963 Ce1.037) Si3 Mg1.867 Fe.148 Al.985 O12.13 F.87 H'
_cod_database_code               9001164
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-y,-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 0.76270 0.75000 0.14800 0.94300 ?
Ce1 0.76270 0.75000 0.14800 0.05700 ?
Ca2 0.59320 0.75000 0.42610 0.02000 ?
Ce2 0.59320 0.75000 0.42610 0.98000 ?
Si1 0.34390 0.75000 0.04270 1.00000 ?
Si2 0.69120 0.25000 0.27840 1.00000 ?
Si3 0.18770 0.75000 0.32200 1.00000 ?
Mg1 0.00000 0.00000 0.00000 0.99500 ?
Fe1 0.00000 0.00000 0.00000 0.00500 ?
Al2 0.00000 0.00000 0.50000 0.98500 ?
Fe2 0.00000 0.00000 0.50000 0.01500 ?
Mg3 0.31150 0.25000 0.21270 0.87200 ?
Fe3 0.31150 0.25000 0.21270 0.12800 ?
O1 0.24500 0.99170 0.03690 1.00000 ?
O2 0.31200 0.97430 0.36150 1.00000 ?
O3 0.80200 0.01530 0.33360 1.00000 ?
F4 0.06070 0.25000 0.14570 0.87000 ?
O4 0.06070 0.25000 0.14570 0.13000 ?
O5 0.04550 0.75000 0.15640 1.00000 ?
O6 0.07680 0.75000 0.41720 1.00000 ?
O7 0.51740 0.75000 0.18060 1.00000 ?
O8 0.54740 0.25000 0.33240 1.00000 ?
O9 0.61540 0.25000 0.10080 1.00000 ?
O10 0.09170 0.25000 0.43420 1.00000 ?
H 0.06800 0.25000 0.33300 1.00000 0.02000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001187
