#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007568.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_9007568
loop_
_publ_author_name
'Merlino, S.'
_publ_section_title
;
 The crystal structure of zeophyllite
 Locality: Radzein, Bohemia, Czech Republic
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2726
_journal_page_last               2732
_journal_volume                  28
_journal_year                    1972
_chemical_formula_sum
'Al0.7 Ca12.098 F8.4 H13 Mg0.1 Na0.102 O35.6 Si10'
_chemical_name_mineral           Zeophyllite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.36
_cell_length_b                   9.36
_cell_length_c                   36.48
_cell_volume                     2767.816
_exptl_crystal_density_diffrn    2.757
_[local]_cod_cif_authors_sg_H-M  'R -3'
_[local]_cod_chemical_formula_sum_orig
'Ca12.098 Al.7 Mg.1 Na.102 Si10 O35.6 F8.4 H13'
_cod_original_cell_volume        2767.815
_cod_database_code               9007568
_amcsd_database_code             AMCSD#0009375
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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
Ca1 0.00000 0.00000 0.00000 0.20000 0.00899
Al1 0.00000 0.00000 0.00000 0.70000 0.00899
Mg1 0.00000 0.00000 0.00000 0.10000 0.00899
Ca2 0.43230 0.14730 0.01308 1.00000 0.00887
Ca3 0.46120 0.35600 0.09470 0.98300 0.01140
Na3 0.46120 0.35600 0.09470 0.01700 0.01140
Si1 0.00000 0.00000 0.11677 1.00000 0.00975
Si2 0.08980 0.30240 0.07305 1.00000 0.00912
Si3 0.33333 0.66667 0.06531 1.00000 0.00925
O1 0.00000 0.00000 0.16057 1.00000 0.02343
O2 0.13020 0.18550 0.09984 1.00000 0.01279
O3 0.25890 0.48040 0.08136 1.00000 0.01203
O4 0.37900 0.07550 0.08314 1.00000 0.01659
O5 0.08030 0.25140 0.03042 1.00000 0.01077
O6 0.33333 0.66667 0.02123 1.00000 0.01634
F1 0.43920 0.38990 0.03009 1.00000 0.01393
F2 0.66667 0.33333 0.05399 0.70000 0.00735
Of2 0.66667 0.33333 0.05399 0.30000 0.00735
F3 0.66667 0.33333 0.12641 0.50000 0.01773
O-Hf3 0.66667 0.33333 0.12641 0.50000 0.01773
Wat7 0.44590 0.46070 0.15377 1.00000 0.04028