#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000307.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_9000307
_chemical_name 'Cavansite'
loop_
_publ_author_name
'Evans H T'
_journal_name_full "American Mineralogist"
_journal_volume 58
_journal_year 1973
_journal_page_first 412
_journal_page_last 424
_publ_section_title
;
 The crystal structures of cavansite and pentagonite
;
_chemical_formula_sum 'Ca V Si4 O15 H8'
_cell_length_a 9.792
_cell_length_b 13.644
_cell_length_c 9.629
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1286.454
_symmetry_space_group_name_H-M 'P c m n'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,y,1/2+z'
  '1/2+x,-y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca   0.08290   0.25000   0.38100
V   0.40330   0.25000   0.52710
Si1   0.09540   0.03360   0.18390
Si2   0.31650   0.04310   0.39250
O1   0.08460   0.15090   0.17650
O2   0.29450   0.15910   0.41240
O3   0.44770   0.02030   0.29620
O4   0.16710  -0.01180   0.04230
O5   0.18470  -0.00620   0.31760
O6   0.55150   0.25000   0.45700
Wat7   0.94710   0.11860   0.47000
Wat8   0.37090   0.25000   0.13870
Wat9   0.80920   0.25000   0.28060