#------------------------------------------------------------------------------
#$Date: 2016-11-14 00:39:19 +0200 (Mon, 14 Nov 2016) $
#$Revision: 188417 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/00/00/5000095.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_5000095
loop_
_publ_author_name
'Artioli, G'
'Rinaldi, R'
'Wilson, C C'
'Zanazzi, P F'
_publ_section_title
;
Single-crystal pulsed neutron diffraction of a highly hydrous beryl
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica B (39,1983-)'
_journal_page_first              733
_journal_page_last               737
_journal_paper_doi               10.1107/S0108768194014631
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical
;
Be3 (Al1.3 Fe0.3 Mg0.4) Si6 O18 (Na0.45 (H2 O)0.95)
;
_chemical_formula_sum
'Al1.26 Be3 Fe0.32 H2.2 Mg0.42 Na0.45 O19.1 Si6'
_chemical_name_mineral           Beryl
_chemical_name_systematic
;
Beryllium aluminium iron iron(III) magnesium aquasodium cyclo-
hexasilicate *
;
_space_group_IT_number           192
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_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_formula_units_Z            2
_cell_length_a                   9.292(1)
_cell_length_b                   9.292(1)
_cell_length_c                   9.193(1)
_cell_volume                     687.4
_exptl_crystal_density_meas      2.77
_cod_original_formula_sum        'H2.2 Al1.26 Be3 Fe.32 Mg.42 Na.45 O19.1 Si6'
_cod_database_code               5000095
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
x,y,-z
-y,x-y,-z
y-x,-x,-z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
y,x,1/2-z
x-y,-y,1/2-z
-x,y-x,1/2-z
-x,-y,-z
y,y-x,-z
x-y,x,-z
-x,-y,z
y,y-x,z
x-y,x,z
-y,-x,1/2-z
y-x,y,1/2-z
x,x-y,1/2-z
-y,-x,1/2+z
y-x,y,1/2+z
x,x-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Si1 Si4+ 12 l 0.38536(7) 0.11225(8) 0. 1. 0 d
Be1 Be2+ 6 f 0.5 0. 0.25 1. 0 d
Al1 Al3+ 4 c 0.6667 0.3333 0.25 0.63 0 d
Fe1 Fe3+ 4 c 0.6667 0.3333 0.25 0.16 0 d
Mg1 Mg2+ 4 c 0.6667 0.3333 0.25 0.21 0 d
O1 O2- 12 l 0.3046(2) 0.2298(2) 0. 1. 0 d
O2 O2- 24 m 0.4945(1) 0.1415(1) 0.1450(1) 1. 0 d
O3 O2- 2 a 0. 0. 0.25 1.10(2) 2 d
Na1 Na1+ 2 b 0. 0. 0. 0.45(1) 0 d
H1 H1+ 24 m -1. -1. -1. 0.1833(33) 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Si4+ 4.000
Be2+ 2.000
Al3+ 3.000
Fe3+ 2.906
Mg2+ 2.000
O2- -2.000
Na1+ 1.000
H1+ 1.000