#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/77/9017718.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_9017718
loop_
_publ_author_name
'Grey, I. E.'
'Hochleitner, R.'
'Rewitzer, C.'
'Riboldi-Tunnicliffe A'
'Kampf, A. R.'
'MacRae, C. M.'
'Mumme, W. G.'
'Kaliwoda, M.'
'Friis, H.'
'Martin, C. U.'
_publ_section_title
;
 The walentaite group and the description of a new member, alcantarillaite,
 from the Alcantarilla mine, Belalcazar, Cordoba, Andalusia, Spain
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              412
_journal_page_last               419
_journal_volume                  84
_journal_year                    2020
_chemical_compound_source        'Alcantarilla mine, Cordoba, Andalusia, Spain'
_chemical_formula_sum
'As3.44 Ca0.68 Fe3.066 H8.352 O19.356 P0.48 W0.448'
_chemical_name_mineral           Alcantarillaite
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_space_group_name_H-M_alt        'I m m a'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.038
_cell_length_b                   7.444
_cell_length_c                   10.387
_cell_volume                     1858.638
_database_code_amcsd             0020949
_exptl_crystal_density_diffrn    3.115
_cod_data_source_file            inputs/fixed/downloads/18/18625.cif
_cod_data_source_block           18625
_cod_original_formula_sum
'Fe3.066 W.448 As3.44 P.48 O19.356 Ca.68 H8.352'
_cod_database_code               9017718
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,-y,1/2+z
-x,1/2+y,-z
1/2-x,+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,1/2+y,-z
1/2+x,+y,1/2-z
-x,1/2-y,z
1/2-x,-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
Fe1 0.25000 0.25000 0.25000 1.00000 0.05930 Fe 0
Fe2 0.33390 0.50000 0.50000 0.77500 0.06000 Fe 0
W2 0.31550 0.51900 0.49500 0.11200 0.06000 W 0
As1 0.38593 0.25000 0.28000 0.76000 0.06260 As 0
P1 0.38593 0.25000 0.28000 0.24000 0.06260 P 0
O1 0.44190 0.25000 0.18720 1.00000 0.09500 O 0
O2 0.32790 0.25000 0.19390 1.00000 0.07000 O 0
O3 0.38560 0.43150 0.37270 1.00000 0.07300 O 0
O4a 0.27620 0.55900 0.62170 0.50000 0.05200 O 0
O4b 0.25560 0.56200 0.61860 0.50000 0.05200 O 0
O5 0.32740 0.25000 0.57190 1.00000 0.06300 O 0
As2 0.21230 0.02610 0.51310 0.26400 0.05900 As 0
As3 0.27160 0.30760 0.69200 0.21600 0.06700 As 0
Ca 0.17590 0.00000 0.50000 0.34000 0.08400 Ca 0
Fe3 0.50000 0.36080 0.10820 0.25800 0.06300 Fe 0
O6 0.20560 0.25000 0.60630 0.59000 0.06110 O 0
Wat1 0.50000 0.55400 0.26100 0.25800 0.06300 O 2
Wat2 0.55810 0.50000 0.00000 0.52000 0.06300 O 2
Wat3 0.08600 0.25000 0.69700 0.36000 0.13900 O 2
Wat4 0.05900 0.25000 0.89100 0.36000 0.13900 O 2
Wat5 0.00000 0.08800 0.01400 0.15000 0.13900 O 2
Wat6 0.06055 0.25000 0.75991 0.44000 0.13900 O 2
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
;
2023-05-10T18:58:39+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 0020949
