#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/42/9004215.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_9004215
loop_
_publ_author_name
'Hassan, I.'
'Grundy, H. D.'
_publ_section_title
;
 Structure of davyne and implications for stacking faults
 Sample BM1907,210
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              341
_journal_page_last               349
_journal_volume                  28
_journal_year                    1990
_chemical_formula_sum            'Al3.09 Ca Cl K0.84 Na1.65 O12 Si2.91'
_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                   12.854
_cell_length_b                   12.854
_cell_length_c                   5.357
_cell_formula_units_Z            2
_cell_volume                     766.529
_database_code_amcsd             0005240
_exptl_crystal_density_diffrn    2.181
_cod_original_formula_sum        'O12 (Al3.09 Si2.91) Cl Ca Na1.65 K.84'
_cod_database_code               9004215
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 0.21200 0.42400 0.72400 1.00000 0.01900
O2 0.11200 0.55400 0.74600 1.00000 0.02500
O3 0.00900 0.34000 0.01000 1.00000 0.00700
O4 0.32800 0.34600 0.02500 1.00000 0.03900
AlT1 0.33800 0.41300 0.75100 0.63000 0.01000
SiT1 0.33800 0.41300 0.75100 0.37000 0.01000
SiT2 0.07700 0.41400 0.75000 0.60000 0.01100
AlT2 0.07700 0.41400 0.75000 0.40000 0.01100
Cl 0.66667 0.33333 0.71100 1.00000 0.09100
Ca 0.66667 0.33333 0.21800 1.00000 0.00900
Na 0.15300 0.30800 0.25800 0.55000 0.03800
K 0.11800 0.22800 0.26400 0.28000 0.04900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005240
