#------------------------------------------------------------------------------
#$Date: 2023-05-18 10:14:51 +0300 (Thu, 18 May 2023) $
#$Revision: 283850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/72/9017255.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_9017255
loop_
_publ_author_name
'Grey, I. E.'
'Kampf, A. R.'
'Keck, E.'
'MacRae, C. M.'
'Cashion, J. D.'
'Gozukara, Y.'
_publ_section_title
;
 Crystal chemistry of schoonerite-group minerals
 Note: sample ICG-14, T = 100 K
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              621
_journal_page_last               634
_journal_volume                  30
_journal_year                    2018
_chemical_compound_source        'Hagendorf Sud, Bavaria, Germany'
_chemical_formula_sum            'Fe2.44 H18 Mg0.06 Mn1.2 O23 P3 Zn1.166'
_chemical_name_mineral           Wildenauerite
_space_group_IT_number           57
_space_group_name_Hall           '-P 2b 2a'
_space_group_name_H-M_alt        'P m a b'
_symmetry_space_group_name_H-M   'P m a b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0440
_cell_length_b                   25.4310
_cell_length_c                   6.4120
_cell_volume                     1800.874
_database_code_amcsd             0020892
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    2.799
_cod_data_source_file            inputs/fixed/downloads/08/08624.cif
_cod_data_source_block           08624
_cod_original_formula_sum        'Zn1.166 Fe2.44 Mn1.2 Mg.06 P3 O23 H18'
_cod_database_code               9017255
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
x,1/2+y,-z
-x,1/2-y,z
1/2-x,y,z
1/2+x,-y,-z
-x,-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
Zn1a 0.25000 0.10328 0.84992 0.68000 0.01812 Zn 0
Fe1a 0.25000 0.10328 0.84992 0.16000 0.01812 Fe 0
Zn1b 0.25000 0.06344 0.88350 0.10200 0.02670 Zn 0
Fe1b 0.25000 0.06344 0.88350 0.06000 0.02670 Fe 0
Mn 0.25000 0.41597 0.22762 0.42000 0.01667 Mn 0
Fe 0.25000 0.41597 0.22762 0.50000 0.01667 Fe 0
Mg 0.25000 0.41597 0.22762 0.06000 0.01667 Mg 0
Zn 0.25000 0.41597 0.22762 0.05500 0.01667 Zn 0
Fe1 0.00000 0.25000 0.08912 0.50000 0.01392 Fe 0
Mn1 0.00000 0.25000 0.08912 0.38000 0.01392 Mn 0
Zn1 0.00000 0.25000 0.08912 0.09800 0.01392 Zn 0
Fe2 0.00000 0.25000 0.57272 0.22000 0.01436 Fe 0
Mn2 0.00000 0.25000 0.57272 0.40000 0.01436 Mn 0
Zn2 0.00000 0.25000 0.57272 0.23100 0.01436 Zn 0
Fe3 0.25000 0.18817 0.32529 1.00000 0.01070 Fe 0
P1 0.03090 0.11903 0.14193 1.00000 0.01151 P 0
O1 0.02395 0.32950 0.05614 1.00000 0.01730 O 0
O2 0.06765 0.41675 0.23048 1.00000 0.01780 O 0
O3 0.09233 0.08950 0.96144 1.00000 0.01920 O 0
O4 0.12163 0.13121 0.31931 1.00000 0.01490 O 0
P2 0.25000 0.21681 0.82660 1.00000 0.01023 P 0
O5 0.25000 0.18012 0.01730 1.00000 0.01490 O 0
O6 0.25000 0.17923 0.63720 1.00000 0.01800 O 0
O7 0.13321 0.24990 0.82830 1.00000 0.02110 O 0
O-h 0.12248 0.24229 0.32645 1.00000 0.02240 O 0
Ow1 0.02710 0.33226 0.61610 1.00000 0.02200 O 0
Ow2 0.25000 0.34551 0.42330 1.00000 0.02160 O 0
Ow3 0.25000 0.36505 0.95860 1.00000 0.02100 O 0
Ow4 0.25000 0.46111 0.50900 1.00000 0.02150 O 0
Ow5 0.25000 0.48719 0.04730 1.00000 0.02440 O 0
Ow6 0.25000 0.06433 0.58870 1.00000 0.04420 O 0
Ow7 0.05842 0.48205 0.76330 1.00000 0.02380 O 0
H1a -0.02800 0.35070 0.55800 1.00000 0.04100 H 0
H1b 0.02700 0.33770 0.74700 1.00000 0.04100 H 0
H2 0.31300 0.34700 0.49970 1.00000 0.04100 H 0
H3 0.31260 0.34630 0.97600 1.00000 0.04100 H 0
H4 0.31320 0.46770 0.58100 1.00000 0.04100 H 0
H5 0.31300 0.49230 -0.02700 1.00000 0.04100 H 0
H6 0.31240 0.04780 0.62700 1.00000 0.04100 H 0
H7a 0.00210 0.45880 0.76100 1.00000 0.04100 H 0
H7b 0.02700 0.51270 0.75000 1.00000 0.04100 H 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:46:37+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 0020892
