#------------------------------------------------------------------------------
#$Date: 2023-05-18 10:14:51 +0300 (Thu, 18 May 2023) $
#$Revision: 283850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/77/9017715.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_9017715
loop_
_publ_author_name
'Grey, I. E.'
'Keck, E.'
'Kampf, A. R.'
'Cashion, J. D.'
'MacRae, C. M.'
'Glenn, A. M.'
_publ_section_title
;
 Schmidite and wildenauerite, two new schoonerite-group minerals from the
 Hagendorf-Sud pegmatite, Oberpfalz, Bavaria
 Note: Sample IGC-1
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              181
_journal_page_last               190
_journal_volume                  83
_journal_year                    2019
_chemical_compound_source
'Hagendorf-Sud pegmatite, Oberpfalz, Bavaria, Germany'
_chemical_formula_sum            'Fe2.22 H16 Mn0.94 O23 P3 Zn1.681'
_chemical_name_mineral           Schmidite
_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                   11.0350
_cell_length_b                   25.383
_cell_length_c                   6.4110
_cell_volume                     1795.730
_database_code_amcsd             0020865
_exptl_crystal_density_diffrn    2.821
_cod_data_source_file            inputs/fixed/downloads/18/18622.cif
_cod_data_source_block           18622
_cod_original_formula_sum        'Zn1.681 Mn.94 Fe2.22 P3 O23 H16'
_cod_database_code               9017715
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 0.10314 0.85061 0.85000 0.01953 Zn 0
Zn1b 0.25000 0.06720 0.88480 0.15000 0.03570 Zn 0
Mn1 0.25000 0.41535 0.22501 0.32000 0.01821 Mn 0
Fe1 0.25000 0.41535 0.22501 0.48000 0.01821 Fe 0
Zn1 0.25000 0.41535 0.22501 0.20000 0.01821 Zn 0
Fe2 0.00000 0.25000 0.08894 0.64000 0.01720 Fe 0
Mn2 0.00000 0.25000 0.08894 0.30000 0.01720 Mn 0
Zn2 0.00000 0.25000 0.08894 0.05900 0.01720 Zn 0
Fe3 0.00000 0.25000 0.57307 0.10000 0.01675 Fe 0
Mn3 0.00000 0.25000 0.57307 0.32000 0.01675 Mn 0
Zn3 0.00000 0.25000 0.57307 0.42200 0.01675 Zn 0
Fe4 0.25000 0.18768 0.32490 1.00000 0.01426 Fe 0
P1 0.03028 0.11883 0.14187 1.00000 0.01406 P 0
O1 0.02402 0.32918 0.05750 1.00000 0.01940 O 0
O2 0.06868 0.41668 0.22900 1.00000 0.01970 O 0
O3 0.09112 0.08959 0.95970 1.00000 0.02020 O 0
O4 0.12081 0.13050 0.31870 1.00000 0.01710 O 0
P2 0.25000 0.21665 0.82626 1.00000 0.01310 P 0
O5 0.25000 0.17979 0.01520 1.00000 0.01770 O 0
O6 0.25000 0.17922 0.63700 1.00000 0.01950 O 0
O7 0.13300 0.24983 0.82980 1.00000 0.02350 O 0
O-h 0.12200 0.24221 0.32330 1.00000 0.02400 O 0
Ow1 0.02789 0.33281 0.61590 1.00000 0.02370 O 0
Ow2 0.25000 0.34515 0.42190 1.00000 0.02500 O 0
Ow3 0.25000 0.36491 0.95710 1.00000 0.02300 O 0
Ow4 0.25000 0.46060 0.50420 1.00000 0.02340 O 0
Ow5 0.25000 0.48647 0.04610 1.00000 0.02740 O 0
Ow6 0.25000 0.06362 0.58940 1.00000 0.04580 O 0
Ow7 0.05800 0.48154 0.76030 1.00000 0.02510 O 0
H1a -0.01900 0.34920 0.53200 1.00000 0.05200 H 0
H1b 0.07500 0.31340 0.54700 1.00000 0.05200 H 0
H2 0.31300 0.34930 0.49700 1.00000 0.05200 H 0
H3 0.31240 0.34570 0.95800 1.00000 0.05200 H 0
H4 0.31390 0.46390 0.58100 1.00000 0.05200 H 0
H5 0.31270 0.48920 -0.02900 1.00000 0.05200 H 0
H7a 0.00900 0.45990 0.81700 1.00000 0.05200 H 0
H7b 0.02000 0.51030 0.73100 1.00000 0.05200 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
;
2023-05-18T08:47:07+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 0020865
