#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/45/9004503.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_9004503
loop_
_publ_author_name
'Ballirano, P.'
'Bonaccorsi, E.'
'Merlino, S.'
_publ_section_title
;
 Carbonate groups in davyne: Structural and crystal-chemical considerations
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1285
_journal_page_last               1292
_journal_volume                  36
_journal_year                    1998
_chemical_formula_sum
'C0.39 Al3 Ca1.57 Cl1.134 Na2.43 O13.53 S0.09 Si3'
_chemical_name_mineral           Balliranoite
_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_formula_units_Z            2
_cell_length_a                   12.6916
_cell_length_b                   12.6916
_cell_length_c                   5.3333
_cell_volume                     743.977
_database_code_amcsd             0005578
_exptl_crystal_density_diffrn    2.447
_cod_original_formula_sum
'Si3 Al3 O13.53 Ca1.57 Cl1.134 Na2.43 C.39 S.09'
_cod_database_code               9004503
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_type_symbol
_atom_site_attached_hydrogens
Si 0.32745 0.40795 0.74600 1.00000 Si 0
Al 0.06911 0.40807 0.74600 1.00000 Al 0
O1 0.21380 0.42970 0.71700 1.00000 O 0
O2 0.09770 0.55570 0.74100 1.00000 O 0
O3 0.00300 0.32540 0.01800 1.00000 O 0
O4 0.31470 0.33540 0.00100 1.00000 O 0
Ca 0.66667 0.33333 0.21800 1.00000 Ca 0
Cl 0.33600 0.65000 0.22100 0.33000 Cl 0
NaM1 0.11790 0.24590 0.28800 0.43000 Na 0
CaM1 0.11790 0.24590 0.28800 0.10000 Ca 0
NaM2 0.11900 0.23400 0.21900 0.22000 Na 0
CaM2 0.11900 0.23400 0.21900 0.05000 Ca 0
NaM3 0.15400 0.31600 0.26000 0.16000 Na 0
CaM3 0.15400 0.31600 0.26000 0.04000 Ca 0
C1 0.00000 0.00000 0.16700 0.29000 C 0
OC1 0.11400 0.05900 0.16700 0.29000 O 0
C2 0.00000 0.00000 0.38000 0.10000 C 0
OC2 0.11800 0.06000 0.38000 0.19000 O 0
S 0.00000 0.00000 0.26600 0.09000 S 0
OS 0.00000 0.00000 0.98000 0.09000 O 0
Cl1 0.01400 0.05900 0.08000 0.04800 Cl 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:15:57+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005578
