#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/75/9017590.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_9017590
loop_
_publ_author_name
'Kampf, A. R.'
'Roberts, A. C.'
'Venance, K. E.'
'Carbone, C.'
'Belmonte, D.'
'Dunning, G. E.'
'Walstrom, R. E.'
_publ_section_title
;
 Cerchiaraite-(Fe) and cerchiaraite-(Al), two new barium cyclosilicate chlorides
 from Italy and California, USA
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              69
_journal_page_last               80
_journal_volume                  77
_journal_year                    2013
_chemical_compound_source
'Esquire No. 8 claim, Big Creek, Fresno County, California, USA'
_chemical_formula_sum
'Al1.616 Ba4 Cl2.68 Fe2.384 H8.16 O25.12 Si6.04'
_chemical_name_mineral           Cerchiaraite-(Fe)
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.3554
_cell_length_b                   14.3554
_cell_length_c                   6.0065
_cell_volume                     1237.805
_database_code_amcsd             0019795
_exptl_crystal_density_diffrn    3.758
_cod_data_source_file            inputs/fixed/downloads/18/18496.cif
_cod_data_source_block           18496
_cod_original_formula_sum
'Ba4 (Fe2.384 Al1.616) Si6.04 Cl2.68 O25.12 H8.16'
_cod_database_code               9017590
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
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
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
-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
-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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ba 0.21637 0.00000 0.00000 1.00000 0.02750 Ba 0
FeM 0.25000 0.25000 0.25000 0.59600 0.01900 Fe 0
AlM 0.25000 0.25000 0.25000 0.40400 0.01900 Al 0
Si1 0.38855 0.38855 0.00000 1.00000 0.01650 Si 0
Si2 0.41830 0.11210 0.00000 0.25500 0.02700 Si 0
Cl1 0.00000 0.00000 0.00000 1.00000 0.02790 Cl 0
Cl2 0.50000 0.13880 0.11800 0.21000 0.08200 Cl 0
O1 0.34600 0.34600 0.22680 1.00000 0.02180 O 0
O2 0.17660 0.30760 0.00000 0.50000 0.02930 O 0
O-H2 0.17660 0.30760 0.00000 0.50000 0.02930 O 1
O3 0.36860 0.50000 0.00000 1.00000 0.02560 O 0
O4 0.39400 0.00000 0.00000 0.24000 0.03600 O 0
O-H5 0.50000 0.12600 0.24700 0.52000 0.13900 O 1
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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:58:21+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 0019795
