#------------------------------------------------------------------------------
#$Date: 2023-05-18 10:14:51 +0300 (Thu, 18 May 2023) $
#$Revision: 283850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/72/9017257.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_9017257
loop_
_publ_author_name
'Kampf, A. R.'
'Grey, I. E.'
'MacRae, C. M.'
'Keck, E.'
_publ_section_title
;
 Manganflurlite, ZnMn32+Fe3+(PO4)3(OH)2(H2O)7·2H2O, a new schoonerite-related
 mineral from the Hagendorf-Sud pegmatite
 Note: T = 100 K
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              127
_journal_page_last               134
_journal_volume                  31
_journal_year                    2019
_chemical_compound_source
'Hagendorf-Sud pegmatite, Oberpfalz, Bavaria, Germany'
_chemical_formula_sum            'Al0.04 Fe2.07 H19 Mg0.06 Mn1.53 O23 P3 Zn1.3'
_chemical_name_mineral           Manganflurlite
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.62
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.3070
_cell_length_b                   11.074
_cell_length_c                   13.085
_cell_volume                     901.054
_database_code_amcsd             0020867
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    2.828
_cod_data_source_file            inputs/fixed/downloads/08/08626.cif
_cod_data_source_block           08626
_cod_original_formula_sum        'Zn1.3 Mn1.53 Fe2.07 Mg.06 Al.04 P3 O23 H19'
_cod_database_code               9017257
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+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
Zna 0.58420 0.75000 0.79062 0.95000 0.01539 Zn 0
Znb 0.57280 0.75000 0.86860 0.05000 0.02470 Zn 0
Mn1 0.21349 0.25000 0.83343 0.51000 0.01244 Mn 0
Fe1 0.21349 0.25000 0.83343 0.37000 0.01244 Fe 0
Zn1 0.21349 0.25000 0.83343 0.10000 0.01244 Zn 0
Mg1 0.21349 0.25000 0.83343 0.02000 0.01244 Mg 0
Mn2 0.24954 0.50073 0.50888 0.51000 0.01400 Mn 0
Fe2 0.24954 0.50073 0.50888 0.37000 0.01400 Fe 0
Zn2 0.24954 0.50073 0.50888 0.10000 0.01400 Zn 0
Mg2 0.24954 0.50073 0.50888 0.02000 0.01400 Mg 0
Fe 0.04594 0.75000 0.62679 0.96000 0.01165 Fe 0
Al 0.04594 0.75000 0.62679 0.04000 0.01165 Al 0
P1 0.27813 0.53120 0.76516 1.00000 0.01152 P 0
P2 0.52969 0.75000 0.56790 1.00000 0.00990 P 0
O1 0.21200 0.43460 0.83661 1.00000 0.01670 O 0
O2 0.33500 0.47360 0.66607 1.00000 0.01550 O 0
O3 0.09110 0.61938 0.73574 1.00000 0.01500 O 0
O4 0.47470 0.59605 0.82336 1.00000 0.01790 O 0
O5 0.35950 0.75000 0.63754 1.00000 0.01410 O 0
O6 0.74050 0.75000 0.64689 1.00000 0.01230 O 0
O7 0.51050 0.63463 0.50212 1.00000 0.01660 O 0
O-h 0.00420 0.62450 0.51614 1.00000 0.01750 O 0
Ow1 0.22980 0.52944 0.34108 1.00000 0.01640 O 0
Ow2 0.44310 0.25000 0.97560 1.00000 0.02090 O 0
Ow3 -0.04040 0.25000 0.92340 1.00000 0.01830 O 0
Ow4 0.45680 0.25000 0.73490 1.00000 0.01880 O 0
Ow5 -0.02830 0.25000 0.69000 1.00000 0.01680 O 0
Ow6 0.87170 0.75000 0.87170 1.00000 0.04010 O 0
Ow7 0.72290 0.44360 0.96424 1.00000 0.02120 O 0
H-OH -0.00400 0.67000 0.45800 1.00000 0.03800 H 0
H1a 0.14000 0.47800 0.30200 1.00000 0.03800 H 0
H1b 0.36100 0.51500 0.33200 1.00000 0.03800 H 0
H2 0.52400 0.18480 0.98200 1.00000 0.03800 H 0
H3 -0.12100 0.18330 0.92500 1.00000 0.03800 H 0
H4 0.45300 0.18360 0.69490 1.00000 0.03800 H 0
H5 -0.10700 0.18410 0.69500 1.00000 0.03800 H 0
H6 0.95700 0.75000 0.82400 1.00000 0.03800 H 0
H7a 0.66200 0.49300 0.91500 1.00000 0.03800 H 0
H7b 0.78000 0.48600 0.01900 1.00000 0.03800 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
;
2023-05-18T08:46:38+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 0020867
