#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/47/9014767.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_9014767
loop_
_publ_author_name
'Oberti, R.'
'Boiocchi, M.'
'Hawthorne, F. C.'
'Robinson, P.'
_publ_section_title
;
 Crystal structure and crystal chemistry of fluoro-potassic-magnesio-arfvedsonite
 from Monte Metocha, Xixano region, Mozambique, and discussion of the holotype
 from Quebec, Canada
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              951
_journal_page_last               960
_journal_paper_doi               10.1180/minmag.2010.074.6.951
_journal_volume                  74
_journal_year                    2010
_chemical_compound_source        'Monte Metocha, Xixano region, Mozambique'
_chemical_formula_sum
'Al0.01 Ca0.19 F1.03 Fe1.73 H0.73 K0.98 Mg3.09 Mn0.04 Na1.81 O22.97 Si8 Ti0.12 Zn0.01'
_chemical_name_mineral           Fluoro-potassic-magnesio-arfvedsonite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.340
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9591
_cell_length_b                   17.9529
_cell_length_c                   5.2867
_cell_volume                     915.783
_database_code_amcsd             0018304
_exptl_crystal_density_diffrn    3.194
_cod_original_formula_sum
'K.98 (Na1.81 Ca.19) Mg3.09 Fe1.73 Ti.12 Al.01 Zn.01 Mn.04 Si8 O22.97 F1.03 H.73'
_cod_database_code               9014767
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-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
_atom_site_type_symbol
_atom_site_attached_hydrogens
KAm 0.03130 0.50000 0.07010 0.49000 0.02014 K 0
NaM4 0.00000 0.27750 0.50000 0.90500 0.01710 Na 0
CaM4 0.00000 0.27750 0.50000 0.09500 0.01710 Ca 0
MgM1 0.00000 0.08940 0.50000 0.77000 0.00963 Mg 0
Fe2+M1 0.00000 0.08940 0.50000 0.17000 0.00963 Fe 0
TiM1 0.00000 0.08940 0.50000 0.06000 0.00963 Ti 0
Fe3+M2 0.00000 0.18250 0.00000 0.45000 0.00722 Fe 0
MgM2 0.00000 0.18250 0.00000 0.34000 0.00722 Mg 0
Fe2+M2 0.00000 0.18250 0.00000 0.20000 0.00722 Fe 0
AlM2 0.00000 0.18250 0.00000 0.00500 0.00722 Al 0
ZnM2 0.00000 0.18250 0.00000 0.00500 0.00722 Zn 0
MgM3 0.00000 0.00000 0.00000 0.87000 0.00735 Mg 0
Fe2+M3 0.00000 0.00000 0.00000 0.09000 0.00735 Fe 0
MnM3 0.00000 0.00000 0.00000 0.04000 0.00735 Mn 0
SiT1 0.27580 0.08580 0.29760 1.00000 0.00595 Si 0
SiT2 0.28530 0.17140 0.80400 1.00000 0.00595 Si 0
O1 0.10980 0.08770 0.21610 1.00000 0.00849 O 0
O2 0.11810 0.16960 0.73050 1.00000 0.00861 O 0
F3 0.10480 0.00000 0.71190 0.51500 0.01140 F 0
O3 0.10480 0.00000 0.71190 0.48500 0.01140 O 0
O4 0.36080 0.24910 0.80140 1.00000 0.01127 O 0
O5 0.34410 0.12840 0.08860 1.00000 0.00963 O 0
O6 0.33930 0.11890 0.58770 1.00000 0.01001 O 0
O7 0.33070 0.00000 0.30560 1.00000 0.01064 O 0
H 0.18800 0.00000 0.74000 0.36500 0.01013 H 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:23:10+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018304
