#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/02/9000247.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_9000247
loop_
_publ_author_name
'Prince E'
_publ_section_title
;
 Refinement of the crystal structure of apophyllite III. Determination of the
 hydrogen positions by neutron diffraction
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1243
_journal_page_last               1251
_journal_volume                  56
_journal_year                    1971
_chemical_compound_source        'Centerville, Virginia, USA'
_chemical_formula_sum            'Ca4 F H16 K 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                   8.96
_cell_length_b                   8.96
_cell_length_c                   15.80
_cell_formula_units_Z            2
_cell_volume                     1268.449
_database_code_amcsd             0000257
_exptl_crystal_density_diffrn    2.375
_cod_original_formula_sum        'K Ca4 Si8 O28 F H16'
_cod_database_code               9000247
loop_
_space_group_symop_operation_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K 0.00000 0.00000 0.50000 1.00000
Ca 0.11100 0.24730 0.00000 1.00000
Si 0.22670 0.08660 0.18960 1.00000
O1 0.36360 0.13640 0.25000 1.00000
O2 0.08460 0.18970 0.21690 1.00000
O3 0.26570 0.10180 0.09240 1.00000
F 0.00000 0.00000 0.00000 1.00000
O4 0.21540 0.45000 0.08930 1.00000
H1 0.44900 0.17300 0.08890 1.00000
H2 0.22440 0.42550 0.14810 0.87500
H3 0.00000 0.00000 0.06510 0.50000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000257
