#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009623.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_9009623
_chemical_name 'Hiortdahlite I'
loop_
_publ_author_name
'Merlino S'
'Perchiazzi N'
_journal_name_full "Tschermaks Mineralogische und Petrographische Mitteilungen"
_journal_volume 34
_journal_year 1985
_journal_page_first 297
_journal_page_last 310
_publ_section_title
;
 The crystal structure of hiortdahlite I
;
_chemical_formula_sum 'Ca4.567 Na1.6 Zr1.333 Ti.167 Mn.167 Fe.167 Si4 O15.4 F2.6
_cell_length_a 11.0149
_cell_length_b 10.9409
_cell_length_c 7.3534
_cell_angle_alpha 109.350
_cell_angle_beta 109.879
_cell_angle_gamma 83.434
_cell_volume 786.298
_symmetry_space_group_name_H-M 'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1   0.30740   0.40390   0.22960   1.00000
Ca2   0.19280   0.90360   0.42170   1.00000
Ca3   0.19120   0.89960   0.91870   1.00000
Ca4   0.42320   0.12700   0.89350   1.00000
Ca5   0.07760   0.62210   0.96820   0.40000
Na5   0.07760   0.62210   0.96820   0.60000
Na6   0.42150   0.12390   0.39830   1.00000
Zr1   0.29680   0.40210   0.72160   1.00000
Zr2   0.06800   0.62490   0.47700   0.33333
Ti2   0.06800   0.62490   0.47700   0.16667
Ca2   0.06800   0.62490   0.47700   0.16667
Mn2   0.06800   0.62490   0.47700   0.16667
Fe2   0.06800   0.62490   0.47700   0.16667
Si1   0.62190   0.33190   0.81850   1.00000
Si2   0.62040   0.33040   0.37920   1.00000
Si3   0.12550   0.18480   0.24600   1.00000
Si4   0.12480   0.18540   0.81090   1.00000
O1   0.62040   0.35720   0.61140   1.00000
O2   0.13530   0.21490   0.04770   1.00000
O3   0.48710   0.26550   0.22870   1.00000
O4   0.16080   0.03700   0.72220   1.00000
O5   0.73570   0.23080   0.86890   1.00000
O6   0.14850   0.03630   0.21580   1.00000
O7   0.11600   0.48210   0.65250   1.00000
O8   0.74800   0.24670   0.35890   1.00000
O9   0.01580   0.23430   0.69860   1.00000
O10   0.24090   0.27540   0.83790   1.00000
O11   0.36190   0.52200   0.61370   1.00000
O12   0.47730   0.28810   0.77960   1.00000
O13   0.24610   0.27150   0.42770   1.00000
O14   0.01240   0.23960   0.26530   1.00000
O15   0.33810   0.52520   0.01610   1.00000
F1   0.39070   0.00900   0.05910   1.00000
F2   0.39300   0.00880   0.57060   1.00000
F3   0.11140   0.50510   0.20280   0.60000
O-H   0.11140   0.50510   0.20280   0.40000