#------------------------------------------------------------------------------
#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/41/9004136.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_9004136
loop_
_publ_author_name
'Peterson, R. C.'
'Donnay, G.'
'Le Page, Y.'
_publ_section_title
;
 Sulfate disorder in scapolite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              53
_journal_page_last               61
_journal_volume                  17
_journal_year                    1979
_chemical_formula_sum
'C0.68 Al3.28 Ca2.92 Cl0.03 Na0.92 O26.24 S0.29 Si2.36'
_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                   12.158
_cell_length_b                   12.158
_cell_length_c                   7.573
_cell_volume                     1119.418
_database_code_amcsd             0005159
_exptl_crystal_density_diffrn    2.170
_cod_original_formula_sum
'Ca2.92 Na.92 Si2.36 Al3.28 O26.24 C.68 S.29 Cl.03'
_cod_database_code               9004136
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca 0.01240 0.01620 0.03510 0.00390 0.00000 0.00000
Na 0.01240 0.01620 0.03510 0.00390 0.00000 0.00000
Si 0.00490 0.00620 0.00960 -0.00170 0.00000 0.00000
Al 0.00780 0.00770 0.00660 -0.00120 0.00010 0.00070
O1 0.00920 0.01610 0.02260 0.00110 0.00000 0.00000
O2 0.02040 0.01310 0.01050 0.00490 0.00000 0.00000
O3 0.01950 0.01690 0.01780 -0.00010 -0.00030 -0.00450
O5 0.00220 0.01520 0.03080 0.00460 -0.01650 -0.00400
O7 0.00200 0.00350 0.00600 -0.01970 0.00000 0.00000
O8 0.00400 0.01600 0.00600 -0.01400 0.00000 0.00000
O9 0.00700 0.00800 0.00120 0.00500 0.00000 0.00000
O10 0.03200 0.03600 0.04300 -0.00200 -0.01700 -0.00400
S 0.02140 0.02140 0.01940 0.00000 0.00000 0.00000
Cl 0.02140 0.02140 0.01940 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca 0.35783 0.28298 0.50000 0.73000
Na 0.35783 0.28298 0.50000 0.23000
Si 0.33916 0.40831 0.00000 0.59000
Al 0.66023 0.91311 0.79306 0.41000
O1 0.45805 0.34810 0.00000 1.00000
O2 0.68670 0.87309 0.00000 1.00000
O3 0.34942 0.94961 0.79280 1.00000
O5 0.26668 0.36560 0.82610 1.00000
O7 0.50700 0.38500 0.50000 0.16000
O8 0.60200 0.53300 0.50000 0.16000
O9 0.41500 0.53500 0.50000 0.16000
O10 0.59960 0.51770 0.60600 0.04000
C 0.49250 0.51300 0.50000 0.17000
S 0.50000 0.50000 0.50000 0.29000
Cl 0.50000 0.50000 0.50000 0.03000