#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/53/9015391.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_9015391
loop_
_publ_author_name
'Kampf, A. R.'
'Roberts, A. C.'
'Venance, K. E.'
'Dunning, G. E.'
'Walstrom, R. E.'
_publ_section_title
;
 Ferroericssonite, the Fe2+ analogue of ericssonite, from eastern Fresno County, California, U.S.A.
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              587
_journal_page_last               594
_journal_paper_doi               10.3749/canmin.49.2.587
_journal_volume                  49
_journal_year                    2011
_chemical_compound_source
'Esquire #8 claim, Big Creek, eastern Fresno County, California, USA'
_chemical_formula_sum            'Ba Cl0.23 Fe3 H0.77 O8.77 Si2'
_chemical_name_mineral           Ferroericssonite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.874
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.3459
_cell_length_b                   7.0119
_cell_length_c                   5.3879
_cell_volume                     765.877
_database_code_amcsd             0018382
_exptl_crystal_density_diffrn    4.425
_cod_original_formula_sum        'Ba Fe3 Si2 O8.77 (Cl.23 H.77)'
_cod_database_code               9015391
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-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 0.22505 0.00000 0.24144 1.00000 0.00956 Ba 0
Fe1 0.00000 0.26153 0.00000 1.00000 0.01210 Fe 0
Fe2 0.00000 0.00000 0.50000 1.00000 0.01240 Fe 0
Fe3 0.00000 0.50000 0.50000 1.00000 0.01070 Fe 0
Fe4 0.14026 0.50000 0.21580 1.00000 0.00680 Fe 0
Si 0.13431 0.22566 0.71250 1.00000 0.00620 Si 0
O-H1 0.05550 0.00000 0.18020 0.77000 0.03800 O 1
Cl1 0.05550 0.00000 0.18020 0.23000 0.03800 Cl 0
O2 0.15740 0.00000 0.71950 1.00000 0.01260 O 0
O3 0.05466 0.24550 0.68460 1.00000 0.00990 O 0
O4 0.16858 0.30900 0.97320 1.00000 0.01050 O 0
O5 0.16897 0.30920 0.47610 1.00000 0.01050 O 0
O6 0.04970 0.50000 0.19220 1.00000 0.01010 O 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:56:03+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 0018382
