#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004099.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_9004099
_chemical_name 'Lemoynite'
loop_
_publ_author_name
'Le Page Y'
'Perrault G'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 14
_journal_year 1976
_journal_page_first 132
_journal_page_last 138
_publ_section_title
;
 Structure cristalline de la lemoynite, (Na,K)2CaZr2Si10O26,5-6H2O
 Note: x-coordinate of Na1 changed.
;
_chemical_formula_sum '(Zr1.86 Nb.08 Ti.06) Si10 Ca.83 Fe.08 Zn.02 Cu.01 Mg.04 N
_cell_length_a 10.384
_cell_length_b 15.947
_cell_length_c 18.601
_cell_angle_alpha 90
_cell_angle_beta 104.59
_cell_angle_gamma 90
_cell_volume 2980.880
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr   0.25326   0.24187   0.24647   0.93000
Nb   0.25326   0.24187   0.24647   0.04000
Ti   0.25326   0.24187   0.24647   0.03000
Si1   0.70930   0.09670   0.12010   1.00000
Si2   0.94620   0.20670   0.13630   1.00000
Si3   0.45000   0.29200   0.13520   1.00000
Si4   0.21320   0.39770   0.12240   1.00000
Si5  -0.00070   0.30370   0.00110   1.00000
Ca   0.00000   0.39120   0.25000   0.83000
Fe   0.00000   0.39120   0.25000   0.08000
Zn   0.00000   0.39120   0.25000   0.02000
Cu   0.00000   0.39120   0.25000   0.01000
Mg   0.00000   0.39120   0.25000   0.04000
Na1   0.25500   0.08870   0.07670   0.25000
K1   0.25500   0.08870   0.07670   0.25000
Na2   0.09170  -0.00640   0.19670   0.25000
K2   0.09170  -0.00640   0.19670   0.25000
Wat2   0.09170  -0.00640   0.19670   0.50000
O1   0.87770   0.26570   0.18650   1.00000
O2   0.68280   0.13480   0.19490   1.00000
O3   0.59810   0.31030   0.18330   1.00000
O4   0.36510   0.22680   0.17230   1.00000
O5   0.17510   0.35740   0.19330   1.00000
O6   0.09710   0.18010   0.17420   1.00000
O7   0.85960   0.11850   0.11570   1.00000
O8   0.12480   0.35840   0.04530   1.00000
O9   0.93400   0.25350   0.05670   1.00000
O10   0.61000   0.13280   0.04580   1.00000
O11   0.45150   0.26020   0.05240   1.00000
O12   0.36780   0.38190   0.12350   1.00000
O13   0.69270  -0.00280   0.12040   1.00000
Wat1   0.85500   0.43300   0.13390   1.00000
Wat2   0.50000   0.04080   0.25000   1.00000
Wat3   0.04700   0.03700   0.09400   1.00000