#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/42/9004216.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_9004216
loop_
_publ_author_name
'Hassan, I.'
'Grundy, H. D.'
_publ_section_title
;
 Structure of davyne and implications for stacking faults
 Sample 1469
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              341
_journal_page_last               349
_journal_volume                  28
_journal_year                    1990
_chemical_formula_sum            'Al3 Ca0.97 Cl K1.29 Na1.53 O13.72 S0.25 Si3'
_chemical_name_mineral           Davyne
_space_group_IT_number           173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   12.793
_cell_length_b                   12.793
_cell_length_c                   5.367
_cell_formula_units_Z            2
_cell_volume                     760.689
_database_code_amcsd             0005241
_exptl_crystal_density_diffrn    2.413
_cod_original_formula_sum        'O13.72 Si3 Al3 Cl Ca.97 Na1.53 K1.29 S.25'
_cod_database_code               9004216
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,x,1/2+z
-y,x-y,z
-x,-y,1/2+z
-x+y,-x,z
y,-x+y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O1 0.21280 0.42660 0.72840 1.00000 ?
O2 0.10450 0.55880 0.74790 1.00000 ?
O3 0.00040 0.33000 0.02030 1.00000 ?
O4 0.32050 0.33830 0.00280 1.00000 ?
SiT1 0.32890 0.41010 0.75000 1.00000 ?
AlT2 0.07040 0.40990 0.75080 1.00000 ?
Cl 0.66667 0.33333 0.73220 1.00000 ?
Ca 0.66667 0.33333 0.22870 0.97000 ?
Na 0.15180 0.31090 0.27160 0.51000 ?
K 0.11060 0.22640 0.25640 0.43000 ?
O51 -0.05110 0.04620 0.13840 0.23000 0.07070
O52 0.05910 0.11480 0.36190 0.25000 0.04480
S 0.00000 0.00000 0.27080 0.25000 ?
O5 0.00000 0.00000 0.49640 0.28000 0.07230
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005241
