#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004698.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_9004698
loop_
_publ_author_name
'Sokolova, E. V.'
'Hawthorne, F. C.'
'Khomyakov, A. P.'
_publ_section_title
;
 The crystal chemistry of fersmanite, Ca4(Na,Ca)4(Ti,Nb)4(Si2O7)2O8F3
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1421
_journal_page_last               1428
_journal_paper_doi               10.2113/gscanmin.40.5.1421
_journal_volume                  40
_journal_year                    2002
_chemical_formula_sum
'Ca5.49 F3 Fe0.03 Mn0.03 Na2.37 Nb1.61 O22 Si4 Sr0.08 Ti2.39'
_chemical_name_mineral           Fersmanite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.19
_cell_angle_gamma                90
_cell_length_a                   10.183
_cell_length_b                   10.183
_cell_length_c                   20.396
_cell_formula_units_Z            4
_cell_volume                     2098.302
_database_code_amcsd             0005791
_exptl_crystal_density_diffrn    3.388
_cod_original_formula_sum
'(Ti2.39 Nb1.61) Ca5.49 Fe.03 Mn.03 Na2.37 Sr.08 Si4 O22 F3'
_cod_database_code               9004698
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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
Ti-M1 0.10817 0.56293 0.18725 0.59500 0.01490
Nb-M1 0.10817 0.56293 0.18725 0.40500 0.01490
Ti-M2 0.14013 0.81125 0.31258 0.60000 0.01450
Nb-M2 0.14013 0.81125 0.31258 0.40000 0.01450
Ca-A1 0.33102 1.06505 0.06387 0.98500 0.01920
Fe-A1 0.33102 1.06505 0.06387 0.00700 0.01920
Mn-A1 0.33102 1.06505 0.06387 0.00800 0.01920
Ca-A2 0.07673 0.81020 0.06675 0.98500 0.01940
Fe-A2 0.07673 0.81020 0.06675 0.00800 0.01940
Mn-A2 0.07673 0.81020 0.06675 0.00700 0.01940
Na-A3 0.38457 0.55893 0.30528 0.58000 0.02390
Ca-A3 0.38457 0.55893 0.30528 0.40000 0.02390
Sr-A3 0.38457 0.55893 0.30528 0.02000 0.02390
Na-A4 0.35750 0.81652 0.19449 0.60500 0.02300
Ca-A4 0.35750 0.81652 0.19449 0.37500 0.02300
Sr-A4 0.35750 0.81652 0.19449 0.02000 0.02300
Si1 -0.06952 0.70163 -0.08346 1.00000 0.01410
Si2 0.15357 0.92428 -0.08300 1.00000 0.01450
O1 -0.21050 0.75880 -0.11832 1.00000 0.02330
O2 -0.02130 0.56860 -0.11832 1.00000 0.02310
O3 -0.06220 0.68910 -0.00553 1.00000 0.02450
O4 0.03660 0.81300 -0.10396 1.00000 0.02870
O5 0.08780 1.05670 -0.11826 1.00000 0.02380
O6 0.18490 0.93650 -0.00537 1.00000 0.02830
O7 0.27730 0.86750 -0.11807 1.00000 0.02420
O8 0.25860 0.93710 0.28388 1.00000 0.01900
O9 0.19150 0.68720 0.24989 1.00000 0.01880
O10 0.02640 0.68690 0.35313 1.00000 0.01660
O11 0.00000 0.49630 0.25000 1.00000 0.01840
O12 0.00000 0.87870 0.25000 1.00000 0.02040
F1 0.22130 0.93850 0.13101 1.00000 0.02170
F2 0.50000 0.68760 0.25000 1.00000 0.02660
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005791
