#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$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_formula_units_Z            2
_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ce3+1 0.85943 0.75000 0.25017 1.00000 0.01084 Ce 0
Ce3+2 0.58997 0.25000 0.16558 1.00000 0.00953 Ce 0
Ce3+3 0.77129 0.72000 0.00960 0.50000 0.01100 Ce 0
Ca 0.18223 0.75000 0.40937 0.92200 0.01100 Ca 0
Ce3+ 0.18223 0.75000 0.40937 0.07800 0.01100 Ce 0
MgM1 0.50000 0.50000 0.50000 0.81200 0.00640 Mg 0
FeM1 0.50000 0.50000 0.50000 0.18800 0.00640 Fe 0
MgM3 0.68719 0.25000 0.37631 0.74600 0.00900 Mg 0
FeM3 0.68719 0.25000 0.37631 0.25400 0.00900 Fe 0
AlM2 0.22646 0.50080 0.20392 0.96400 0.00700 Al 0
FeM2 0.22646 0.50080 0.20392 0.03600 0.00700 Fe 0
Si1 0.82068 0.75000 0.47627 1.00000 0.00640 Si 0
Si2 0.03461 0.25000 0.33421 1.00000 0.00600 Si 0
Si3 0.50998 0.75000 0.31233 1.00000 0.00560 Si 0
Si4 0.93385 0.25000 0.10290 1.00000 0.00780 Si 0
Si5 0.42363 0.75000 0.07729 1.00000 0.00630 Si 0
O1 0.72300 0.50740 0.47890 1.00000 0.01000 O 0
O2 0.61300 0.52430 0.29111 1.00000 0.00900 O 0
O3 0.11040 0.48590 0.29840 1.00000 0.01040 O 0
O5 0.54160 0.25000 0.59020 1.00000 0.00870 O 0
O6 0.34600 0.75000 0.25650 1.00000 0.00930 O 0
O7 0.92090 0.75000 0.39730 1.00000 0.01080 O 0
O8 0.85970 0.25000 0.30660 1.00000 0.01770 O 0
O9 0.06590 0.25000 0.43690 1.00000 0.01560 O 0
O11 0.34201 0.51000 0.10830 1.00000 0.01200 O 0
O13 0.89150 0.75000 0.85300 1.00000 0.00900 O 0
O14 0.83860 0.47440 0.13160 1.00000 0.01610 O 0
O15 0.95210 0.32730 0.00490 0.50000 0.01320 O 0
O16 0.41660 0.75000 0.97700 1.00000 0.03510 O 0
O17 0.59490 0.75000 0.11730 1.00000 0.02240 O 0
O-H1 0.35000 0.25000 0.24610 1.00000 0.00850 O 1
O-H2 0.10330 0.75000 0.16200 1.00000 0.00850 O 1
O 0.47920 0.25000 0.41700 0.53900 0.00470 O 0
F 0.47920 0.25000 0.41700 0.46100 0.00470 F 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:50:19+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:01+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1' -> 'O-H1'
'OH2' -> 'O-H2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007088
