#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/02/9000246.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_9000246
loop_
_publ_author_name
'Chao G Y'
_publ_section_title
;The refinement of the crystal structure of apophyllite II. Determination of
 the hydrogen positions by X-ray diffraction Note: O1-B23 changed to match
 symmetry constraints
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1234
_journal_page_last               1242
_journal_volume                  56
_journal_year                    1971
_chemical_compound_source        'Mont. St. Hilaire, Quebec, Canada'
_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                   8.965
_cell_length_b                   8.965
_cell_length_c                   15.767
_cell_formula_units_Z            2
_cell_volume                     1267.213
_database_code_amcsd             0000256
_exptl_crystal_density_diffrn    2.378
_cod_original_formula_sum        'K Ca4 Si8 O28 F H16'
_cod_database_code               9000246
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_U_iso_or_equiv
K 0.00000 0.00000 0.50000 ?
Ca 0.10940 0.24660 0.00000 ?
Si 0.22560 0.08650 0.19000 ?
O1 0.36310 0.13690 0.25000 ?
O2 0.08460 0.18910 0.21780 ?
O3 0.26360 0.10260 0.09230 ?
F 0.00000 0.00000 0.00000 ?
O4 0.21310 0.44910 0.08980 ?
H1 0.45150 0.17700 0.07750 0.04420
H2 0.23620 0.47060 0.11980 0.17149
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000256
