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#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/15/9001555.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_9001555
loop_
_publ_author_name
'Artioli, G.'
'Rinaldi, R.'
'Stahl, K.'
'Zanazzi, P. F.'
_publ_section_title
;Structure refinements of beryl by single-crystal neutron and X-ray
 diffraction Sample no. 2, aquamarine, probed with X-rays, T = 295 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              762
_journal_page_last               768
_journal_volume                  78
_journal_year                    1993
_chemical_formula_sum            'Al1.97 Be3 Fe0.03 H0.48 O18.48 Si6'
_chemical_name_mineral           Beryl
_space_group_IT_number           192
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.218
_cell_length_b                   9.218
_cell_length_c                   9.197
_cell_volume                     676.784
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    2.682
_[local]_cod_chemical_formula_sum_orig 'Si6 Be3 (Al1.97 Fe.03) O18.48 H.48'
_cod_database_code               9001555
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-x+y,1/2+z
x,x-y,1/2-z
-x+y,-x,-z
x-y,x,z
-y,-x,1/2+z
y,x,1/2-z
y,-x+y,-z
-y,x-y,z
x-y,-y,1/2+z
-x+y,y,1/2-z
x,y,-z
-x,-y,z
x,x-y,1/2+z
-x,-x+y,1/2-z
x-y,x,-z
-x+y,-x,z
y,x,1/2+z
-y,-x,1/2-z
-y,x-y,-z
y,-x+y,z
-x+y,y,1/2+z
x-y,-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
Si 0.38735 0.11563 0.00000 1.00000 0.00304
Be 0.50000 0.00000 0.25000 1.00000 0.00570
Al 0.66667 0.33333 0.25000 0.98500 0.00266
Fe 0.66667 0.33333 0.25000 0.01500 0.00266
O1 0.30990 0.23650 0.00000 1.00000 0.01013
O2 0.49860 0.14540 0.14520 1.00000 0.00595
Wat 0.00000 0.00000 0.25000 0.48000 0.10765