#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/05/9000516.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_9000516
loop_
_publ_author_name
'Levien, L.'
'Papike, J. J.'
_publ_section_title
;
 Scapolite crystal chemistry: Aluminum-silicon distributions, carbonate group
 disorder, and thermal expansion
 before heating
;
_journal_name_full               'American Mineralogist'
_journal_page_first              864
_journal_page_last               877
_journal_volume                  61
_journal_year                    1976
_chemical_formula_sum            'C0.5 Al4 Ca1.5 Cl0.5 Na2.5 O25.5 Si8'
_chemical_name_mineral           Scapolite
_space_group_IT_number           86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.069
_cell_length_b                   12.069
_cell_length_c                   7.581
_cell_formula_units_Z            2
_cell_volume                     1104.254
_database_code_amcsd             0000527
_exptl_crystal_density_diffrn    2.652
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_original_formula_sum        '(Na2.5 Ca1.5) Si8 Al4 C.5 Cl.5 O25.5'
_cod_database_code               9000516
loop_
_space_group_symop_operation_xyz
x,y,z
y,1/2-x,1/2-z
-y,1/2+x,1/2+z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
1/2-y,x,1/2-z
1/2+y,-x,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na 0.61360 0.53610 0.76410 0.62500
Ca 0.61360 0.53610 0.76410 0.37500
Si1 0.58920 0.65920 0.24690 1.00000
Al2 0.90970 0.16590 0.04920 1.00000
Si3 0.66260 0.08540 0.96190 1.00000
C 0.26000 0.23000 0.24000 0.12500
Cl 0.75000 0.75000 0.75000 0.50000
O1 0.70840 0.60160 0.25230 1.00000
O2 0.94300 0.12680 0.26260 1.00000
O3 0.60000 0.19060 0.04470 1.00000
O4 0.79490 0.09640 0.96810 1.00000
O5 0.52020 0.61790 0.07740 1.00000
O6 0.62160 0.97830 0.07750 1.00000
O7 0.27000 0.12000 0.25000 0.12500
O8 0.36000 0.28000 0.24000 0.12500
O9 0.17000 0.28000 0.24000 0.12500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000527
