#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/5000230.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_5000230
_chemical_name_systematic          'Aluminium phosphate(V) dihydrate'
_chemical_name_mineral             'Variscite 1O'
_chemical_name_mineral             'Apophyllite'
_chemical_formula_structural       'Na.16 K.84 Ca4 Si8 O20 F (H2 O)8'
_chemical_formula_sum              'H16 Ca4 F K.84 Na.16 O28 Si8'
_publ_section_title
;
Refinement of the Crystal Structure of Apophyllite I. X-ray Diffraction
;
loop_
_publ_author_name
  'Colville, A A'
  'Anderson, C P'
_journal_name_full                 'American Mineralogist'
_journal_volume                    56
_journal_year                      1971
_journal_page_first                1222
_journal_page_last                 1233
_cell_length_a                     8.965(2)
_cell_length_b                     8.965(2)
_cell_length_c                     15.768(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1267.3
_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
  Na1+   1.000
  K1+    1.000
  Ca2+   2.000
  Si4+   4.000
  F1-   -1.000
  O2-   -2.000
  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
  Na1   Na1+   2 b 0. 0. 0.5 0.16  0 d
  K1    K1+    2 b 0. 0. 0.5 0.84  0 d
  Ca1   Ca2+   8 h 0.1102(1) 0.2460(1) 0. 1.  0 d
  Si1   Si4+  16 i 0.2258(2) 0.0864(2) 0.1900(1) 1.  0 d
  F1    F1-    2 a 0. 0. 0. 1.  0 d
  O1    O2-    8 g 0.3635(6) 0.1365(6) 0.25 1.  0 d
  O2    O2-   16 i 0.0843(3) 0.1899(2) 0.2177(2) 1.  0 d
  O3    O2-   16 i 0.2642(3) 0.1020(3) 0.0923(2) 1.  0 d
  O4    O2-   16 i 0.2128(4) 0.4498(4) 0.0900(2) 1.  2 d
  H1    H1+   16 i -1. -1. -1. 2.  0 dum