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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/56/9005694.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_9005694
loop_
_publ_author_name
'Bellezza, M.'
'Franzini, M.'
'Larsen, A. O.'
'Merlino, S.'
'Perchiazzi, N.'
_publ_section_title
;Grenmarite, a new member of the gotzenite-seidozerite-rosenbuschite group
 from the Langesundsfjord district, Norway: definition and crystal structure
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              971
_journal_page_last               978
_journal_paper_doi               10.1127/0935-1221/2004/0016-0971
_journal_volume                  16
_journal_year                    2004
_chemical_compound_source        'Langesundsfjord district, Norway'
_chemical_formula_sum            'Ca0.38 F2 Mn1.3 Na3.56 O16 Si4 Ti0.46 Zr2.3'
_chemical_name_mineral           Grenmarite
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.60
_cell_angle_gamma                90
_cell_length_a                   5.608
_cell_length_b                   7.139
_cell_length_c                   18.575
_cell_formula_units_Z            2
_cell_volume                     725.750
_database_code_amcsd             0007085
_exptl_crystal_density_diffrn    3.691
_cod_original_formula_sum        'Zr2.3 Mn1.3 Ti.46 Na3.56 Ca.38 Si4 O16 F2'
_cod_database_code               9005694
loop_
_space_group_symop_operation_xyz
x,y,z
x,-y,1/2+z
-x,y,1/2-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
Zr1 0.20040 0.11970 0.07330 0.88000 0.01200
Mn1 0.20040 0.11970 0.07330 0.12000 0.01200
Zr2 0.00000 0.11430 0.25000 0.54000 0.01200
Ti2 0.00000 0.11430 0.25000 0.46000 0.01200
Mn3 0.50000 0.35330 0.25000 0.76000 0.01600
Na3 0.50000 0.35330 0.25000 0.24000 0.01600
Na4 0.20510 0.61510 0.06950 0.85000 0.02300
Mn4 0.20510 0.61510 0.06950 0.15000 0.02300
Na5 0.00000 0.61520 0.25000 0.86000 0.02300
Ca5 0.00000 0.61520 0.25000 0.14000 0.02300
Na6 0.50000 0.85890 0.25000 0.76000 0.02800
Ca6 0.50000 0.85890 0.25000 0.24000 0.02800
Si1 0.72370 0.38840 0.10340 1.00000 0.01200
Si2 0.72030 0.84130 0.10410 1.00000 0.01200
O1 0.73550 0.61440 0.10710 1.00000 0.02900
O2 0.44730 0.32590 0.06610 1.00000 0.02200
O3 0.43980 0.90150 0.07550 1.00000 0.02000
O4 0.92560 0.32390 0.05870 1.00000 0.02000
O5 0.90350 0.90740 0.05150 1.00000 0.01900
O6 0.79110 0.31850 0.18910 1.00000 0.01900
O7 0.81610 0.91000 0.18810 1.00000 0.01900
O8 0.24390 0.12660 0.18510 1.00000 0.01900
F 0.30250 0.58790 0.19190 1.00000 0.03400
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007085
