#------------------------------------------------------------------------------
#$Date: 2023-05-18 10:14:51 +0300 (Thu, 18 May 2023) $
#$Revision: 283850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/77/9017716.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_9017716
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-31
;
_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
'Al0.06 Fe2.31 H16.2 Mg0.05 Mn0.88 O23 P3 Zn1.499'
_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                   11.002
_cell_length_b                   25.310
_cell_length_c                   6.3900
_cell_volume                     1779.363
_database_code_amcsd             0020866
_exptl_crystal_density_diffrn    2.820
_cod_data_source_file            inputs/fixed/downloads/18/18623.cif
_cod_data_source_block           18623
_cod_original_formula_sum        'P3 Mg.05 Mn.88 Fe2.31 Zn1.499 Al.06 O23 H16.2'
_cod_database_code               9017716
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
P1 0.03038 0.11899 0.14146 1.00000 0.01270 P 0
P2 0.25000 0.21666 0.82720 1.00000 0.01170 P 0
Mg1 0.25000 0.41505 0.22376 0.05000 0.01640 Mg 0
Mn1 0.25000 0.41505 0.22376 0.31000 0.01640 Mn 0
Fe1 0.25000 0.41505 0.22376 0.52000 0.01640 Fe 0
Zn1 0.25000 0.41505 0.22376 0.13100 0.01640 Zn 0
Fe2 0.00000 0.25000 0.09232 0.65000 0.01470 Fe 0
Mn2 0.00000 0.25000 0.09232 0.35000 0.01470 Mn 0
Fe3 0.00000 0.25000 0.57169 0.14000 0.01530 Fe 0
Mn3 0.00000 0.25000 0.57169 0.22000 0.01530 Mn 0
Zn3 0.00000 0.25000 0.57169 0.44500 0.01530 Zn 0
Fe4 0.25000 0.18799 0.32585 0.94000 0.01100 Fe 0
Al4 0.25000 0.18799 0.32585 0.06000 0.01100 Al 0
Zn1a 0.25000 0.10306 0.84840 0.75200 0.01760 Zn 0
Fe1a 0.25000 0.10306 0.84840 0.04000 0.01760 Fe 0
Zn1b 0.25000 0.06550 0.88950 0.17100 0.02560 Zn 0
Fe1b 0.25000 0.06550 0.88950 0.02000 0.02560 Fe 0
O1 0.02330 0.32879 0.05870 1.00000 0.01660 O 0
O2 0.06930 0.41629 0.22840 1.00000 0.01790 O 0
O3 0.09070 0.08995 0.95930 1.00000 0.01900 O 0
O4 0.12080 0.13030 0.31990 1.00000 0.01510 O 0
O5 0.25000 0.17983 0.01640 1.00000 0.01520 O 0
O6 0.25000 0.17925 0.63820 1.00000 0.01890 O 0
O7 0.13280 0.24971 0.83010 1.00000 0.02330 O 0
O-h 0.12110 0.24191 0.32490 1.00000 0.02140 O 0
Ow1 0.02810 0.33127 0.61300 1.00000 0.02620 O 0
Ow2 0.25000 0.34463 0.41700 1.00000 0.02300 O 0
Ow3 0.25000 0.36478 0.95520 1.00000 0.02320 O 0
Ow4 0.25000 0.45945 0.50310 1.00000 0.02100 O 0
Ow5 0.25000 0.48580 0.04510 1.00000 0.02630 O 0
Ow6 0.25000 0.06270 0.58530 1.00000 0.03900 O 0
Ow7 0.05820 0.48125 0.75790 1.00000 0.02700 O 0
H1a -0.01400 0.35500 0.55200 0.80000 0.07700 H 0
H1b 0.08100 0.34600 0.69600 0.80000 0.07700 H 0
H2 0.31280 0.34300 0.49320 1.00000 0.07700 H 0
H3 0.31310 0.34550 0.94900 1.00000 0.07700 H 0
H4 0.31270 0.45200 0.57400 1.00000 0.07700 H 0
H5 0.31270 0.48700 -0.03100 1.00000 0.07700 H 0
H6 0.31280 0.04800 0.63000 0.50000 0.07700 H 0
H7a 0.01000 0.46000 0.82400 1.00000 0.07700 H 0
H7b 0.02400 0.51140 0.74400 1.00000 0.07700 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
;
2023-05-18T08:47:08+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 0020866
