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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/10/9001089.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_9001089
loop_
_publ_author_name
'Peacor D R'
'Rouse R C'
'Ahn J-H'
_publ_section_title
;
 Crystal structure of tiptopite, a framework beryllophosphate isotypic with basic
 cancrinite
 Note: U(1,2) for OH5 has been altered to match symmetry constraints.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              816
_journal_page_last               820
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'Be3 Ca0.36 H7.26 K Li1.44 Na0.84 O15.01 P3'
_[local]_cod_chemical_formula_sum_orig
'P3 Be3 O15.01 K Li1.44 Na.84 Ca.36 H7.26'
_chemical_name_mineral           Tiptopite
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   11.655
_cell_length_b                   11.655
_cell_length_c                   4.692
_cell_volume                     551.967
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,1/2+z
-y,x-y,z
-x,-y,1/2+z
-x+y,-x,z
y,-x+y,1/2+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
P 0.08510 0.41670 0.75000 1.00000 ?
Be 0.33800 0.41800 0.74600 1.00000 ?
O1 0.19020 0.38430 0.65180 1.00000 ?
O2 0.13780 0.56470 0.70270 1.00000 ?
O3 0.05470 0.38010 0.06880 1.00000 ?
O4 0.33020 0.37410 0.08620 1.00000 ?
K1 0.33333 0.66667 0.25300 1.00000 ?
Li2 0.22070 0.11370 0.74860 0.48000 ?
Na2 0.22070 0.11370 0.74860 0.28000 ?
Ca2 0.22070 0.11370 0.74860 0.12000 ?
O-H5 0.00000 0.00000 0.25300 1.00000 ?
O-H6 0.06400 0.13000 0.37800 0.25000 0.02000
O-H7 0.06600 0.13000 0.09700 0.25000 0.02000
O-H8 0.16800 0.32200 0.23600 0.17000 0.02000
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
P 0.00900 0.01100 0.00700 0.00600 0.00700 0.00600
Be 0.00700 0.01200 0.00900 0.00300 -0.00300 -0.01700
O1 0.01600 0.01200 0.01700 0.00600 0.00300 0.00100
O2 0.01500 0.01100 0.00900 0.00500 -0.00400 -0.00800
O3 0.01800 0.02200 0.00800 0.00900 0.00600 0.00000
O4 0.01300 0.01600 0.00900 0.01000 -0.00200 -0.00400
K1 0.04400 0.04400 0.01900 0.02200 0.00000 0.00000
Li2 0.05100 0.03600 0.03600 0.02600 0.00300 -0.01000
Na2 0.05100 0.03600 0.03600 0.02600 0.00300 -0.01000
Ca2 0.05100 0.03600 0.03600 0.02600 0.00300 -0.01000
OH5 0.00900 0.00900 0.09000 0.00450 0.00000 0.00000
_cod_database_code 9001089