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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/56/9005697.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_9005697
loop_
_publ_author_name
'Holtstam, D.'
'Kolitsch, U.'
'Andersson, U. B.'
_publ_section_title
;Vastmanlandite-(Ce) - a new lanthanide- and F-bearing sorosilicate mineral
 from Vastmanland, Sweden: description, crystal structure, and relation to
 gatelite-(Ce) Locality: Vastmanland, Sweden
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              129
_journal_page_last               141
_journal_paper_doi               10.1127/0935-1221/2005/0017-0129
_journal_volume                  17
_journal_year                    2005
_chemical_compound_source        'Vastmanland, Sweden'
_chemical_formula_sum
'Al1.928 Ca0.922 Ce3.078 F0.461 Fe0.514 H2 Mg1.558 O21.539 Si5'
_chemical_name_mineral           Vastmanlandite-(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                 94.58
_cell_angle_gamma                90
_cell_length_a                   8.939
_cell_length_b                   5.706
_cell_length_c                   15.855
_cell_volume                     806.117
_database_code_amcsd             0007088
_exptl_crystal_density_diffrn    4.460
_cod_original_formula_sum
'Ce3.078 Ca.922 Mg1.558 Fe.514 Al1.928 Si5 O21.539 F.461 H2'
_cod_database_code               9005697
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ce3+1 0.00922 0.01636 0.00705 0.00000 0.00133 0.00000
Ce3+2 0.00869 0.01298 0.00702 0.00000 0.00116 0.00000
Ce3+3 0.01480 0.01210 0.00610 0.00090 0.00049 -0.00040
Ca 0.01030 0.01150 0.01070 0.00000 -0.00270 0.00000
Ce3+ 0.01030 0.01150 0.01070 0.00000 -0.00270 0.00000
MgM1 0.00660 0.00490 0.00770 0.00050 0.00150 0.00070
FeM1 0.00660 0.00490 0.00770 0.00050 0.00150 0.00070
MgM3 0.01080 0.00850 0.00810 0.00000 0.00200 0.00000
FeM3 0.01080 0.00850 0.00810 0.00000 0.00200 0.00000
AlM2 0.00650 0.00620 0.00850 -0.00040 0.00190 -0.00010
FeM2 0.00650 0.00620 0.00850 -0.00040 0.00190 -0.00010
Si1 0.00680 0.00610 0.00630 0.00000 0.00070 0.00000
Si2 0.00550 0.00640 0.00630 0.00000 0.00060 0.00000
Si3 0.00420 0.00660 0.00590 0.00000 0.00080 0.00000
Si4 0.00520 0.01110 0.00690 0.00000 0.00010 0.00000
Si5 0.00650 0.00640 0.00640 0.00000 0.00210 0.00000
O1 0.00940 0.00820 0.01240 -0.00160 0.00090 0.00080
O2 0.00830 0.00940 0.00930 0.00230 0.00090 -0.00090
O3 0.01250 0.00730 0.01190 -0.00080 0.00440 0.00020
O5 0.00900 0.00860 0.00850 0.00000 0.00210 0.00000
O6 0.00670 0.00890 0.01200 0.00000 -0.00210 0.00000
O7 0.01100 0.01200 0.01000 0.00000 0.00360 0.00000
O8 0.00700 0.03300 0.01300 0.00000 0.00060 0.00000
O9 0.01400 0.02300 0.00900 0.00000 -0.00320 0.00000
O11 0.01180 0.00790 0.01720 -0.00120 0.00610 0.00010
O13 0.00480 0.01100 0.01100 0.00000 -0.00040 0.00000
O14 0.00860 0.00910 0.03000 0.00110 -0.00350 -0.00080
O15 0.01300 0.01700 0.00900 -0.00040 -0.00100 0.00200
O16 0.04400 0.05400 0.00700 0.00000 0.00300 0.00000
O17 0.00700 0.04000 0.02100 0.00000 0.00150 0.00000
OH1 0.00650 0.01000 0.00900 0.00000 0.00090 0.00000
OH2 0.00750 0.00880 0.00900 0.00000 0.00090 0.00000
O 0.00540 0.00390 0.00480 0.00000 0.00120 0.00000
F 0.00540 0.00390 0.00480 0.00000 0.00120 0.00000
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
Ce3+1 0.85943 0.75000 0.25017 1.00000 0.01084
Ce3+2 0.58997 0.25000 0.16558 1.00000 0.00953
Ce3+3 0.77129 0.72000 0.00960 0.50000 0.01100
Ca 0.18223 0.75000 0.40937 0.92200 0.01100
Ce3+ 0.18223 0.75000 0.40937 0.07800 0.01100
MgM1 0.50000 0.50000 0.50000 0.81200 0.00640
FeM1 0.50000 0.50000 0.50000 0.18800 0.00640
MgM3 0.68719 0.25000 0.37631 0.74600 0.00900
FeM3 0.68719 0.25000 0.37631 0.25400 0.00900
AlM2 0.22646 0.50080 0.20392 0.96400 0.00700
FeM2 0.22646 0.50080 0.20392 0.03600 0.00700
Si1 0.82068 0.75000 0.47627 1.00000 0.00640
Si2 0.03461 0.25000 0.33421 1.00000 0.00600
Si3 0.50998 0.75000 0.31233 1.00000 0.00560
Si4 0.93385 0.25000 0.10290 1.00000 0.00780
Si5 0.42363 0.75000 0.07729 1.00000 0.00630
O1 0.72300 0.50740 0.47890 1.00000 0.01000
O2 0.61300 0.52430 0.29111 1.00000 0.00900
O3 0.11040 0.48590 0.29840 1.00000 0.01040
O5 0.54160 0.25000 0.59020 1.00000 0.00870
O6 0.34600 0.75000 0.25650 1.00000 0.00930
O7 0.92090 0.75000 0.39730 1.00000 0.01080
O8 0.85970 0.25000 0.30660 1.00000 0.01770
O9 0.06590 0.25000 0.43690 1.00000 0.01560
O11 0.34201 0.51000 0.10830 1.00000 0.01200
O13 0.89150 0.75000 0.85300 1.00000 0.00900
O14 0.83860 0.47440 0.13160 1.00000 0.01610
O15 0.95210 0.32730 0.00490 0.50000 0.01320
O16 0.41660 0.75000 0.97700 1.00000 0.03510
O17 0.59490 0.75000 0.11730 1.00000 0.02240
O-H1 0.35000 0.25000 0.24610 1.00000 0.00850
O-H2 0.10330 0.75000 0.16200 1.00000 0.00850
O 0.47920 0.25000 0.41700 0.53900 0.00470
F 0.47920 0.25000 0.41700 0.46100 0.00470
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007088