#------------------------------------------------------------------------------
#$Date: 2017-10-06 18:24:22 +0200 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/02/9000245.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9000245
loop_
_publ_author_name
'Colville, A. A.'
'Anderson, C. P.'
'Black, P. M.'
_publ_section_title
;
 Refinement of the crystal structure of apophyllite I. X-ray diffraction and
 physical properties
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1222
_journal_page_last               1233
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'Ca4 F H16 K0.84 Na0.16 O28 Si8'
_chemical_name_mineral           Fluorapophyllite
_space_group_IT_number           128
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.963
_cell_length_b                   8.963
_cell_length_c                   15.804
_cell_volume                     1269.620
_database_code_amcsd             0000252
_exptl_crystal_density_diffrn    2.366
_cod_original_formula_sum        '(K.84 Na.16) Ca4 Si8 O28 F H16'
_cod_database_code               9000245
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-y,1/2-x,1/2+z
1/2+y,1/2+x,1/2-z
y,-x,-z
-y,x,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
x,y,-z
-x,-y,z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2-z
-y,x,-z
y,-x,z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K 0.02533 0.02533 0.06308 0.00000 0.00000 0.00000
Na 0.02533 0.02533 0.06308 0.00000 0.00000 0.00000
Ca 0.00735 0.00861 0.00760 0.00081 0.00000 0.00000
Si 0.00697 0.00697 0.01014 -0.00038 -0.00215 0.00000
O1 0.01013 0.01013 0.00760 -0.00127 -0.00291 -0.00291
O2 0.00861 0.01304 0.02255 0.00405 -0.00076 -0.00431
O3 0.01229 0.01267 0.01267 0.00127 -0.00291 -0.00139
F 0.00697 0.00697 0.03661 0.00000 0.00000 0.00000
Wat4 0.03344 0.01431 0.01899 -0.00165 -0.00076 -0.00507
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K 0.00000 0.00000 0.50000 0.84000
Na 0.00000 0.00000 0.50000 0.16000
Ca 0.11020 0.24600 0.00000 1.00000
Si 0.22580 0.08640 0.19000 1.00000
O1 0.36350 0.13650 0.25000 1.00000
O2 0.08430 0.18990 0.21770 1.00000
O3 0.26420 0.10200 0.09230 1.00000
F 0.00000 0.00000 0.00000 1.00000
Wat4 0.21280 0.44980 0.09000 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000252