#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/72/9017256.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_9017256
loop_
_publ_author_name
'Grey, I. E.'
'Mumme, W. G.'
'Hochleitner, R.'
_publ_section_title
;
 Trimeric As3+3O6 clusters in walentaite: crystal structure and revised formula
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              111
_journal_page_last               116
_journal_volume                  31
_journal_year                    2019
_chemical_compound_source
'White Elephant mine, Pringle, South Dakota, USA'
_chemical_formula_sum            'As2.86 Ca0.708 Fe3 Mn0.652 O19.928 P1.684'
_chemical_name_mineral           Walentaite
_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                   26.188
_cell_length_b                   7.3600
_cell_length_c                   10.367
_cell_volume                     1998.174
_database_code_amcsd             0020839
_exptl_crystal_density_diffrn    2.716
_cod_data_source_file            inputs/fixed/downloads/08/08625.cif
_cod_data_source_block           08625
_cod_original_formula_sum        'Fe3 P1.684 As2.86 Mn.652 Ca.708 O19.928'
_cod_database_code               9017256
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 0.02400 Fe 0
Fe2 0.32440 0.50000 0.50000 1.00000 0.02400 Fe 0
P1 0.37420 0.25000 0.28090 0.84200 0.02800 P 0
As1 0.37420 0.25000 0.28090 0.15800 0.02800 As 0
As2 0.21210 0.02740 0.51060 0.39600 0.03000 As 0
As3 0.26980 0.30250 0.69250 0.24000 0.02600 As 0
Mn1 0.50000 0.75000 0.29470 0.65200 0.05900 Mn 0
Ca1 0.50000 0.75000 0.16810 0.25600 0.03300 Ca 0
Ca2 0.18510 0.00000 0.50000 0.22600 0.04500 Ca 0
O1 0.42060 0.25000 0.19120 1.00000 0.04300 O 0
O2 0.32370 0.25000 0.19930 1.00000 0.04200 O 0
O3 0.37480 0.42380 0.37030 1.00000 0.03300 O 0
O4A 0.26560 0.53800 0.62800 0.36000 0.02500 O 0
O4B 0.25950 0.57100 0.60800 0.64000 0.02500 O 0
O5 0.32070 0.25000 0.57710 1.00000 0.02800 O 0
O6 0.21110 0.25000 0.59380 0.52000 0.03500 O 0
OW1A 0.57160 0.75000 0.31930 0.44000 0.04000 O 0
OW1B 0.58580 0.75000 0.25770 0.40000 0.04500 O 0
OW2A 0.50000 0.45600 0.27510 0.56000 0.04900 O 0
OW2B 0.50000 0.51600 0.18800 0.33400 0.07200 O 0
OW3 0.52200 0.75000 0.48300 0.09000 0.09900 O 0
OW4 0.00000 0.25000 0.58700 0.24000 0.06200 O 0
OW5 0.43870 0.55000 0.02800 0.25000 0.08400 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
;
2023-05-10T18:58:02+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 0020839
