#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004695.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_9004695
loop_
_publ_author_name
'Roberts, A. C.'
'Cooper, M. A.'
'Hawthorne, F. C.'
'Criddle, A. J.'
'Stirling, J. A. R.'
_publ_section_title
;
 Sewardite, CaFe2(AsO4)(OH)2, the Ca-analogue of carminite,
 from Tsumeb, Namibia: Description and crystal structure
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1191
_journal_page_last               1198
_journal_paper_doi               10.2113/gscanmin.40.4.1191
_journal_volume                  40
_journal_year                    2002
_chemical_compound_source        'Tsumeb, Namibia'
_chemical_formula_sum            'As2 Ca Fe2 H2 O10'
_chemical_name_mineral           Sewardite
_space_group_IT_number           66
_symmetry_space_group_name_Hall  '-C 2 2c'
_symmetry_space_group_name_H-M   'C c c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.461
_cell_length_b                   7.434
_cell_length_c                   12.131
_cell_volume                     1484.483
_database_code_amcsd             0005788
_exptl_crystal_density_diffrn    4.149
_cod_original_cell_volume        1484.484
_cod_original_formula_sum        'Ca Fe2 As2 O10 H2'
_cod_database_code               9004695
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,y,1/2+z
1/2-x,1/2+y,1/2+z
x,-y,1/2-z
1/2+x,1/2-y,1/2-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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca1 0.00000 0.00000 0.25000 0.01850 Ca 0
Ca2 0.25000 0.75000 0.00000 0.01010 Ca 0
Fe 0.37896 0.13210 0.13404 0.00560 Fe 0
As1 0.04504 0.74470 0.00000 0.00540 As 0
As2 0.21374 0.00000 0.25000 0.00480 As 0
O1 0.01440 0.22460 0.11190 0.00500 O 0
O2 0.08850 0.52900 0.00000 0.00600 O 0
O3 0.12190 -0.11400 0.00000 0.01200 O 0
O4 0.15110 0.17770 0.23890 0.01100 O 0
O5 0.27200 -0.01500 0.13780 0.00500 O 0
O-H6 0.17110 0.23300 0.00000 0.00500 O 1
O-H7 0.42430 0.00000 0.25000 0.01700 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
;
2023-05-10T18:49:28+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 0005788
