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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/15/9001563.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_9001563
loop_
_publ_author_name
'Della Ventura, G.'
'Robert, J.-L.'
'Beny, J.-M.'
'Raudsepp, M.'
'Hawthorne, F. C.'
_publ_section_title
;
 The OH-F substitution in Ti-rich potassium richterite: Rietveld structure
 refinement and FTIR and micro-Raman spectroscopic studies of synthetic
 amphiboles in the system K2O-Na2O-CaO-MgO-SiO2-TiO2-H2O-HF
 Sample Rich63
 Atomic parameters from ICSD
;
_journal_name_full               'American Mineralogist'
_journal_page_first              980
_journal_page_last               987
_journal_volume                  78
_journal_year                    1993
_chemical_formula_sum            'Ca F2 K Mg5 Na O22 Si7.84 Ti0.16'
_chemical_name_mineral           Richterite
_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                 104.954
_cell_angle_gamma                90
_cell_length_a                   10.0149
_cell_length_b                   18.0099
_cell_length_c                   5.2862
_cell_volume                     921.167
_exptl_crystal_density_diffrn    3.034
_[local]_cod_chemical_formula_sum_orig 'O22 F2 Si7.84 Ti.16 Mg5 (Na Ca) K'
_cod_database_code               9001563
_amcsd_database_code             AMCSD#0001613
loop_
_symmetry_equiv_pos_as_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
O1 0.11250 0.08820 0.22030 1.00000 0.01013
O2 0.11370 0.17010 0.72460 1.00000 0.01013
F 0.10010 0.00000 0.71770 1.00000 0.01013
O3 0.35500 0.24820 0.79250 1.00000 0.01013
O4 0.33670 0.12950 0.09200 1.00000 0.01393
O5 0.33670 0.11670 0.59380 1.00000 0.01393
O6 0.33290 0.00000 0.31410 1.00000 0.01520
Si1 0.27870 0.08520 0.30360 1.00000 0.00507
Si2 0.28320 0.17020 0.80660 0.96000 0.00507
Ti 0.28320 0.17020 0.80660 0.04000 0.00507
Mg1 0.00000 0.09000 0.50000 1.00000 0.00760
Mg2 0.00000 0.17960 0.00000 1.00000 0.00760
Mg3 0.00000 0.00000 0.00000 1.00000 0.00760
Na 0.00000 0.27650 0.50000 0.50000 0.01140
Ca 0.00000 0.27650 0.50000 0.50000 0.01140
K 0.02330 0.50000 0.05180 0.50000 0.02913