#------------------------------------------------------------------------------
#$Date: 2009-11-20 13:07:27 +0200 (Fri, 20 Nov 2009) $
#$Revision: 893 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001552.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9001552
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 = 295 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              762
_journal_page_last               768
_journal_volume                  78
_journal_year                    1993
_chemical_formula_sum
'Al2 Be2.682 Cs0.083 H1.26 Li0.318 Na0.24 O18.61 Si6'
_chemical_name_mineral           Beryl
_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                   9.208
_cell_length_b                   9.208
_cell_length_c                   9.197
_cell_volume                     675.317
_diffrn_ambient_temperature      295
_[local]_cod_chemical_formula_sum_orig
'Si6 (Be2.682 Li.318) Al2 O18.61 Cs.083 Na.24 H1.26'
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 0.38890 0.11820 0.00000 1.00000 0.00367
Be 0.50000 0.00000 0.25000 0.89400 0.00583
Li 0.50000 0.00000 0.25000 0.10600 0.00583
Al 0.66667 0.33333 0.25000 1.00000 0.00418
O1 0.30620 0.23510 0.00000 1.00000 0.01077
O2 0.49842 0.14681 0.14499 1.00000 0.00899
OW 0.00000 0.00000 0.25000 0.61000 0.04559
Cs 0.00000 0.00000 0.25000 0.08300 0.04559
Na 0.00000 0.00000 0.00000 0.24000 0.02660
H 0.07200 0.09000 0.31800 0.10500 0.05066