#------------------------------------------------------------------------------
#$Date: 2023-05-18 10:14:51 +0300 (Thu, 18 May 2023) $
#$Revision: 283850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/72/9017262.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_9017262
loop_
_publ_author_name
'Grey, I. E.'
'Kampf, A. R.'
'Smith, J. B.'
'MacRae, C. M.'
'Keck, E.'
_publ_section_title
;
 Fanfaniite, Ca4Mn2+Al4(PO4)6(OH,F)4*12H2O, a new mineral with a montgomeryite-type structure
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              647
_journal_page_last               652
_journal_volume                  31
_journal_year                    2019
_chemical_compound_source        'Foote spodumene mine, North Carolina, USA'
_chemical_formula_sum            'Al1.96 Ca2 Fe0.1 H10 Mg0.06 Mn0.38 O20 P3'
_chemical_name_mineral           Fanfaniite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.54
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.021
_cell_length_b                   24.137
_cell_length_c                   6.226
_cell_volume                     1505.382
_database_code_amcsd             0020880
_exptl_crystal_density_diffrn    2.577
_cod_data_source_file            inputs/fixed/downloads/08/08631.cif
_cod_data_source_block           08631
_cod_original_cell_volume        1505.381
_cod_original_formula_sum        'Ca2 Al1.96 Fe.1 Mn.38 Mg.06 P3 O20 H10'
_cod_database_code               9017262
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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
Ca1 0.00000 0.06077 0.25000 1.00000 0.01730 Ca 0
Ca2 0.00000 0.33045 0.25000 1.00000 0.01490 Ca 0
Al1 0.25000 0.25000 0.00000 1.00000 0.01260 Al 0
Al2 0.00000 0.17112 0.75000 0.96000 0.01330 Al 0
Fe2 0.00000 0.17112 0.75000 0.04000 0.01330 Fe 0
Mn 0.00000 0.47293 0.25000 0.38000 0.02060 Mn 0
Mg 0.00000 0.47293 0.25000 0.06000 0.02060 Mg 0
Fe 0.00000 0.47293 0.25000 0.06000 0.02060 Fe 0
P1 0.50000 0.30003 0.75000 1.00000 0.01310 P 0
P2 0.25905 0.11577 0.96033 1.00000 0.01508 P 0
O1 0.61727 0.26095 0.70730 1.00000 0.01640 O 0
O2 0.47034 0.33741 0.55570 1.00000 0.01660 O 0
O3 0.31035 0.17504 0.01110 1.00000 0.01680 O 0
O4 0.37609 0.08755 0.85170 1.00000 0.01830 O 0
O5 0.13740 0.11758 0.79980 1.00000 0.01880 O 0
O6 0.21942 0.08679 0.16600 1.00000 0.02540 O 0
O-h1 0.37037 0.27164 0.22030 1.00000 0.01530 O 0
Ow1 0.16450 0.32854 0.52520 1.00000 0.02530 O 0
Ow2 0.11258 0.02580 0.58170 1.00000 0.01910 O 0
Ow3 0.12260 0.47368 0.56830 1.00000 0.05240 O 0
H12 0.23700 0.31900 0.45400 1.00000 0.07000 H 0
H22 0.19000 0.01600 0.54400 1.00000 0.07000 H 0
H11 0.18700 0.35100 0.62500 1.00000 0.07000 H 0
H21 0.11900 0.05350 0.67400 1.00000 0.07000 H 0
H1 0.34700 0.26200 0.34000 1.00000 0.07000 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
;
2023-05-18T08:46:39+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 0020880
