#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1010937.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_1010937
_chemical_name_systematic          'Calcium potassium silicate hydrate *'
_chemical_name_mineral             'Apophyllite'
_chemical_formula_structural       'K F Ca4 Si8 O20 (H2 O)8'
_chemical_formula_sum              'H16 Ca4 F K O28 Si8'
_publ_section_title                'The Structure of Apophyllite'
loop_
_publ_author_name
  'Taylor, W H'
  'Naray-Szabo, S'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    77
_journal_year                      1931
_journal_page_first                146
_journal_page_last                 159
_cell_length_a                     9.
_cell_length_b                     9.
_cell_length_c                     15.8
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1279.8
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 4/m n c'
_symmetry_Int_Tables_number        128
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '-y,x,z'
  'y,-x,z'
  '1/2+y,1/2+x,1/2+z'
  '1/2-y,1/2-x,1/2+z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2-z'
  'y,-x,-z'
  '-y,x,-z'
  '1/2-y,1/2-x,1/2-z'
  '1/2+y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  F1-   -1.000
  O2-   -2.000
  Si4+   4.000
  Ca2+   2.000
  K1+    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
  F1    F1-    2 a 0. 0. 0. 1.  0 d
  O1    O2-    8 g 0.362 0.138 0.25 1.  0 d
  O2    O2-   16 i 0.089 0.184 0.217 1.  0 d
  O3    O2-   16 i 0.287 0.117 0.094 1.  0 d
  O4    O2-   16 i 0.237 0.445 0.094 1.  2 d
  Si1   Si4+  16 i 0.237 0.091 0.188 1.  0 d
  Ca1   Ca2+   8 h 0.12 0.243 0. 1.  0 d
  K1    K1+    2 b 0. 0. 0.5 1.  0 d
  H1    H1+   16 i -1. -1. -1. 2.  0 dum