#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/33/9013328.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_9013328
loop_
_publ_author_name
'Sokolova, E.'
'Hawthorne, F. C.'
_publ_section_title
;The crystal chemistry of the scapolite-group minerals. I. crystal structure
 and long-range order Locality: Pamir, Tajikistan Note: S6
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1527
_journal_page_last               1554
_journal_paper_doi               10.3749/canmin.46.6.1527
_journal_volume                  46
_journal_year                    2008
_chemical_compound_source        'Pamir, Tajikistan'
_chemical_formula_sum
'C0.13 Al3.68 Ca0.84 Cl0.85 K0.04 Na3.12 O40.51 S0.03 Si8.4'
_chemical_name_mineral           Scapolite
_space_group_IT_number           87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.0450
_cell_length_b                   12.0450
_cell_length_c                   7.5826
_cell_formula_units_Z            2
_cell_volume                     1100.099
_database_code_amcsd             0006219
_exptl_crystal_density_diffrn    3.390
_cod_original_formula_sum
'(Ca.84 Na3.12 K.04) Al3.68 Si8.4 O40.51 Cl.85 C.13 S.03'
_cod_database_code               9013328
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
y,-x,-z
1/2+y,1/2-x,1/2-z
-y,x,z
1/2-y,1/2+x,1/2+z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
-y,x,-z
1/2-y,1/2+x,1/2-z
y,-x,z
1/2+y,1/2-x,1/2+z
-x,-y,-z
1/2-x,1/2-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
Ca 0.36609 0.28795 0.00000 0.21000 0.03450
Na 0.36609 0.28795 0.00000 0.78000 0.03450
K 0.36609 0.28795 0.00000 0.01000 0.03450
Al2 0.16255 0.41434 0.20660 0.46000 0.01000
Si1 0.16118 0.09067 0.00000 1.00000 0.00910
Si2 0.16255 0.41434 0.20660 0.55000 0.01000
O1 0.04190 0.14880 0.00000 1.00000 0.01630
O2 0.19420 0.37880 0.00000 1.00000 0.01780
O3 0.44780 0.15140 0.21430 1.00000 0.02010
O4 0.27120 0.37020 0.67290 1.00000 0.01880
O7 0.10700 0.02300 0.50000 1.00000 0.01800
O8 0.01900 0.09300 0.50000 1.00000 0.03000
O10 0.01500 -0.10200 0.59000 1.00000 0.00900
Cl 0.00000 0.00000 0.50000 0.85000 0.05020
C 0.00000 0.00000 0.50000 0.13000 0.05020
O12 0.00000 0.00000 0.50000 0.13000 0.05020
O13 0.00000 0.00000 0.50000 0.13000 0.05020
O14 0.00000 0.00000 0.50000 0.13000 0.05020
S 0.00000 0.00000 0.50000 0.03000 0.05020
O15 0.00000 0.00000 0.50000 0.03000 0.05020
O16 0.00000 0.00000 0.50000 0.03000 0.05020
O17 0.00000 0.00000 0.50000 0.03000 0.05020
O18 0.00000 0.00000 0.50000 0.03000 0.05020
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006219
