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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/15/9001551.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_9001551
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. 1, morganite, probed with neutrons, T = 30 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              762
_journal_page_last               768
_journal_volume                  78
_journal_year                    1993
_chemical_formula_sum
'Al2 Be2.664 Cs0.083 H1.476 Li0.315 Na0.24 O18.72 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                   9.197
_cell_length_b                   9.197
_cell_length_c                   9.202
_cell_volume                     674.070
_diffrn_ambient_temperature      30
_exptl_crystal_density_diffrn    2.790
_[local]_cod_chemical_formula_sum_orig
'Si6 Be2.664 Li.315 Al2 O18.72 Cs.083 Na.24 H1.476'
_cod_database_code               9001551
_amcsd_database_code             AMCSD#0001601
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 0.38950 0.11820 0.00000 1.00000 0.00431
Be 0.50000 0.00000 0.25000 0.88800 0.00418
Li 0.50000 0.00000 0.25000 0.10500 0.00418
Al 0.66667 0.33333 0.25000 1.00000 0.00329
O1 0.30650 0.23570 0.00000 1.00000 0.00823
O2 0.49880 0.14680 0.14490 1.00000 0.00785
OW 0.00000 0.00000 0.25000 0.72000 0.02533
Cs 0.00000 0.00000 0.25000 0.08300 0.02533
Na 0.00000 0.00000 0.00000 0.24000 0.01900
H 0.09200 0.06200 0.31600 0.12300 0.06333