#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004680.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_9004680
_space_group_IT_number           86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_[local]_cod_cif_authors_sg_H-M  'P 42/n'
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            'Ca3 Si3 Be2 O12 H2'
_chemical_name_mineral           Aminoffite
_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
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_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
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