#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1004026.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_1004026
_chemical_name_systematic
;
Zirconium silicate hydroxide fluoride (1/0.31/0.98/1.8)
;
_chemical_formula_structural       'Zr (Si O4)0.305 ((O H)0.98 F1.8)'
_chemical_formula_sum              'H.98 F1.8 O2.2 Si.305 Zr'
_publ_section_title
;
Rietveld refinement of two fluoro-hydroxy-zircons
;
_space_group_IT_number           141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_[local]_cod_cif_authors_sg_H-M  'I 41/a m d Z'
loop_
_publ_author_name
  'Valero, R'
  'Paillaud, J L'
  'Durand, B'
  'Guth, J L'
  'Chopin, T'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    35
_journal_year                      1998
_journal_page_first                735
_journal_page_last                 743
_cell_length_a                     6.64025(3)
_cell_length_b                     6.64025(3)
_cell_length_c                     5.92625(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       261.3
_cell_formula_units_Z              4
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,z'
  '1/4+y,1/4+x,3/4+z'
  '1/4+y,1/4-x,3/4+z'
  '-x,y,z'
  '-x,1/2-y,z'
  '3/4-y,1/4+x,3/4+z'
  '3/4-y,1/4-x,3/4+z'
  '-x,-y,-z'
  '-x,1/2+y,-z'
  '3/4-y,3/4-x,1/4-z'
  '3/4-y,3/4+x,1/4-z'
  'x,-y,-z'
  'x,1/2+y,-z'
  '1/4+y,3/4-x,1/4-z'
  '1/4+y,3/4+x,1/4-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2+x,-y,1/2+z'
  '3/4+y,3/4+x,1/4+z'
  '3/4+y,3/4-x,1/4+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/4-y,3/4+x,1/4+z'
  '1/4-y,3/4-x,1/4+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2-x,y,1/2-z'
  '1/4-y,1/4-x,3/4-z'
  '1/4-y,1/4+x,3/4-z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '3/4+y,1/4-x,3/4-z'
  '3/4+y,1/4+x,3/4-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Zr4+   4.000
  Si4+   4.000
  O2-   -2.000
  F1-   -1.000
  H1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Zr1   Zr4+   4 a 0. 0.75 0.125 1.  0 d
  Si1   Si4+   4 b 0. 0.75 0.625 0.305(4)  0 d
  O1    O2-   16 h 0. 0.0630(2) 0.19038(22) 0.55  0 d
  F1    F1-   16 h 0. 0.0630(2) 0.19038(22) 0.45  0 d
  H1    H1+   32 i -1. -1. -1. 0.1225  0 dum
_refine_ls_R_factor_all            0.018