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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001252.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_9001252
_chemical_name 'Pahasapaite'
loop_
_publ_author_name
'Rouse R C'
'Peacor D R'
'Merlino S'
_journal_name_full "American Mineralogist"
_journal_volume 74
_journal_year 1989
_journal_page_first 1195
_journal_page_last 1202
_publ_section_title
;
 Crystal structure of pahasapaite, a beryllophosphate mineral with a distorted
 zeolite rho framework
;
_chemical_formula_sum 'Ca1.374 Li2.9 K.3 Na.048 P6 Be6 O33.5 H34'
_cell_length_a 13.781
_cell_length_b 13.781
_cell_length_c 13.781
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2617.232
_symmetry_space_group_name_H-M 'I 2 3'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '-z,-x,y'
  '1/2-z,1/2-x,1/2+y'
  '-z,x,-y'
  '1/2-z,1/2+x,1/2-y'
  'z,-x,-y'
  '1/2+z,1/2-x,1/2-y'
  'z,x,y'
  '1/2+z,1/2+x,1/2+y'
  'y,-z,-x'
  '1/2+y,1/2-z,1/2-x'
  '-y,-z,x'
  '1/2-y,1/2-z,1/2+x'
  '-y,z,-x'
  '1/2-y,1/2+z,1/2-x'
  'y,z,x'
  '1/2+y,1/2+z,1/2+x'
  '-x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  'x,-y,-z'
  '1/2+x,1/2-y,1/2-z'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1   0.36150   0.03570   0.03010   0.22900
Li1   0.36150   0.03570   0.03010   0.15000
K1   0.36150   0.03570   0.03010   0.05000
Na1   0.36150   0.03570   0.03010   0.00800
Li2   0.30130   0.30130   0.30130   1.00000
P   0.27710   0.12400   0.42240   1.00000
Be   0.42070   0.12100   0.26750   1.00000
O1   0.22460   0.21780   0.39140   1.00000
O2   0.37810   0.12450   0.37660   1.00000
O3   0.37910   0.03290   0.20410   1.00000
O4   0.21600   0.03830   0.38890   1.00000
Wat1   0.38510   0.38510   0.38510   1.00000
Wat2   0.47680   0.00000   0.00000   0.50000
Wat3   0.21710   0.10950   0.07140   0.50000
Wat4   0.24590   0.07650   0.05040   0.50000