#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004680.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_9004680
loop_
_publ_author_name
'Huminicki, D. M. C.'
'Hawthorne, F. C.'
_publ_section_title
;
 Refinement of the crystal structure of aminoffite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              915
_journal_page_last               922
_journal_volume                  40
_journal_year                    2002
_chemical_formula_sum            'Be2 Ca3 H2 O12 Si3'
_chemical_name_mineral           Aminoffite
_space_group_IT_number           86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.809
_cell_length_b                   9.809
_cell_length_c                   9.844
_cell_volume                     947.155
_exptl_crystal_density_diffrn    2.921
_[local]_cod_cif_authors_sg_H-M  'P 42/n'
_[local]_cod_chemical_formula_sum_orig 'Ca3 Si3 Be2 O12 H2'
_cod_database_code               9004680
_amcsd_database_code             AMCSD#0005733
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,1/2-x,1/2-z
-y,1/2+x,1/2+z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
1/2-y,x,1/2-z
1/2+y,-x,1/2+z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca(1) 0.01110 0.00990 0.00790 0.00430 -0.00090 -0.00250
Ca(2) 0.00750 0.00670 0.00680 0.00040 0.00000 0.00000
Si(1) 0.00650 0.00680 0.00660 -0.00060 -0.00100 0.00010
Si(2) 0.00630 0.00570 0.00690 0.00000 0.00000 0.00000
Be 0.00710 0.01270 0.00820 0.00030 0.00200 -0.00010
O(1) 0.00860 0.00900 0.00820 -0.00160 0.00020 0.00030
O(2) 0.00790 0.00970 0.00880 0.00260 0.00040 0.00070
O(3) 0.00940 0.00610 0.00840 -0.00040 0.00140 -0.00040
O(4) 0.00580 0.01360 0.00830 -0.00060 0.00050 0.00070
O(5) 0.02150 0.00820 0.00800 0.00130 0.00050 0.00050
O(6) 0.01020 0.01020 0.00700 0.00030 -0.00060 -0.00110
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca(1) 0.06286 0.04403 0.25852 0.00960
Ca(2) 0.25000 0.75000 0.25956 0.00700
Si(1) 0.03770 0.76281 0.02968 0.00660
Si(2) 0.25000 0.25000 0.01020 0.00630
Be 0.03710 0.76740 0.52680 0.00930
O(1) 0.37330 0.60990 0.08740 0.00860
O(2) 0.10540 0.62430 0.09340 0.00880
O(3) 0.23280 0.38650 0.10100 0.00800
O(4) 0.61850 0.72720 0.09030 0.00920
O(5) 0.78980 0.46560 0.13600 0.01260
O(6) 0.96690 0.23390 0.13410 0.00910
H 0.75600 0.54800 0.18100 0.02450