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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001089.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
_chemical_name 'Tiptopite'
loop_
_publ_author_name
'Peacor D R'
'Rouse R C'
'Ahn J-H'
_journal_name_full "American Mineralogist"
_journal_volume 72
_journal_year 1987
_journal_page_first 816
_journal_page_last 820
_publ_section_title
;
 Crystal structure of tiptopite, a framework beryllophosphate isotypic with basi
 cancrinite
 Note: U(1,2) for OH5 has been altered to match symmetry constraints.
;
_chemical_formula_sum 'P3 Be3 O15.01 K Li1.44 Na.84 Ca.36 H7.26'
_cell_length_a 11.655
_cell_length_b 11.655
_cell_length_c 4.692
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 551.967
_symmetry_space_group_name_H-M 'P 63'
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_Uiso_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