#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/52/9015259.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_9015259
loop_
_publ_author_name
'Kampf, A. R.'
'Mills, S. J.'
'Rumsey, M. S.'
'Spratt, J.'
'Favreau, G.'
_publ_section_title
;
 The crystal structure determination and redefinition of
 matulaite, Fe3+Al7(PO4)4(PO3OH)2(OH)8(H2O)8*8H2O
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              517
_journal_page_last               534
_journal_paper_doi               10.1180/minmag.2012.076.3.05
_journal_volume                  76
_journal_year                    2012
_chemical_compound_source
'Bachman mine, Hellertown, Northampton County, Pennsylvania, USA'
_chemical_formula_sum            'Al7.29 Fe0.71 H42 O48 P6'
_chemical_name_mineral           Matulaite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.848
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.604
_cell_length_b                   16.608
_cell_length_c                   20.647
_cell_volume                     3592.898
_database_code_amcsd             0018885
_exptl_crystal_density_diffrn    2.278
_cod_original_cell_volume        3592.897
_cod_original_formula_sum        'Fe.71 Al7.29 P6 O48 H42'
_cod_database_code               9015259
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-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
Fe 0.50120 0.84428 0.24566 0.71000 0.03720 Fe 0
Al 0.50120 0.84428 0.24566 0.29000 0.03720 Al 0
Al1 0.38760 0.08730 0.35970 1.00000 0.03830 Al 0
Al2 0.23190 0.09020 0.20280 1.00000 0.03530 Al 0
Al3 0.10050 0.94390 0.15140 1.00000 0.04480 Al 0
Al4 -0.00230 0.84320 0.24410 1.00000 0.04420 Al 0
Al5 0.89920 0.74810 0.34130 1.00000 0.04190 Al 0
Al6 0.72920 0.09740 0.20530 1.00000 0.03340 Al 0
Al7 0.60800 0.59150 0.13910 1.00000 0.03870 Al 0
P1 0.36330 0.68170 0.17860 1.00000 0.04100 P 0
P2 0.63610 0.00280 0.32100 1.00000 0.04450 P 0
P3 0.25210 0.93540 0.29550 1.00000 0.04380 P 0
P4 0.74670 0.74920 0.19640 1.00000 0.03970 P 0
P5 0.63180 0.72090 0.36900 1.00000 0.04360 P 0
P6 0.37250 0.97360 0.12660 1.00000 0.04340 P 0
O1 0.36860 0.77050 0.19700 1.00000 0.04100 O 0
O2 0.47090 0.66140 0.13860 1.00000 0.04400 O 0
O3 0.37840 0.62670 0.23980 1.00000 0.03800 O 0
O4 0.23310 0.66450 0.13540 1.00000 0.03700 O 0
O5 0.63410 0.91590 0.29770 1.00000 0.03700 O 0
O6 0.76430 0.01730 0.36510 1.00000 0.04000 O 0
O7 0.62050 0.06180 0.26310 1.00000 0.04400 O 0
O8 0.52810 0.01860 0.36130 1.00000 0.04500 O 0
O9 0.36990 0.88470 0.29480 1.00000 0.04400 O 0
O10 0.27080 0.99900 0.34920 1.00000 0.04000 O 0
O11 0.13420 0.88550 0.30460 1.00000 0.04500 O 0
O12 0.22000 0.97880 0.22850 1.00000 0.03900 O 0
O13 0.86130 0.79660 0.18440 1.00000 0.04800 O 0
O14 0.63000 0.80410 0.19570 1.00000 0.04700 O 0
O15 0.72270 0.68160 0.14500 1.00000 0.04600 O 0
O16 0.78070 0.70940 0.26600 1.00000 0.04400 O 0
O17 0.54060 0.76050 0.31660 1.00000 0.04100 O 0
O18 0.76110 0.76380 0.38670 1.00000 0.04200 O 0
O19 0.65140 0.63200 0.35130 1.00000 0.04100 O 0
O-h20 0.57100 0.72510 0.43270 1.00000 0.04300 O 0
H20 0.49700 0.70600 0.44200 1.00000 0.05200 H 0
O21 0.46580 0.92750 0.17700 1.00000 0.04800 O 0
O22 0.35120 0.06050 0.14730 1.00000 0.04400 O 0
O23 0.24300 0.93070 0.10860 1.00000 0.04500 O 0
O-h24 0.43410 0.97990 0.06340 1.00000 0.05700 O 0
H24 0.49700 0.95200 0.05000 1.00000 0.06800 H 0
O-h25 0.37660 0.10630 0.26800 1.00000 0.04000 O 0
H25 0.40500 0.15600 0.26300 1.00000 0.04800 H 0
O-h26 0.09350 0.05540 0.14000 1.00000 0.04500 O 0
H26 0.10500 0.05200 0.09800 1.00000 0.05400 H 0
O-h27 -0.03490 0.94360 0.20450 1.00000 0.04900 O 0
H27 -0.11500 0.92600 0.20700 1.00000 0.05900 H 0
O-h28 1.02970 0.74450 0.28690 1.00000 0.04100 O 0
H28 1.07900 0.70400 0.30600 1.00000 0.05000 H 0
O-h29 0.62640 0.57790 0.23170 1.00000 0.04300 O 0
H29 0.55900 0.60600 0.23900 1.00000 0.05200 H 0
O-h30 -0.10370 0.85540 0.31090 1.00000 0.04200 O 0
H30 -0.16500 0.89300 0.29600 1.00000 0.05000 H 0
O-h31 0.90290 0.63800 0.35640 1.00000 0.04500 O 0
H31 0.97500 0.60900 0.36300 1.00000 0.05400 H 0
O-h32 0.10510 0.83510 0.17830 1.00000 0.03700 O 0
H32 0.17600 0.80900 0.16900 1.00000 0.04400 H 0
OW33 0.58300 0.59760 0.04470 1.00000 0.04900 O 0
H33A 0.63600 0.62600 0.02200 1.00000 0.05900 H 0
H33B 0.52900 0.57100 0.01400 1.00000 0.05900 H 0
OW34 0.48670 0.50050 0.12360 1.00000 0.04800 O 0
H34A 0.40900 0.47800 0.12700 1.00000 0.05700 H 0
H34B 0.54500 0.47100 0.15000 1.00000 0.05700 H 0
OW35 0.51490 0.17400 0.38320 1.00000 0.05700 O 0
H35A 0.59400 0.16900 0.37300 1.00000 0.06800 H 0
H35B 0.49400 0.22600 0.38100 1.00000 0.06800 H 0
OW36 0.22860 0.20190 0.16760 1.00000 0.05000 O 0
H36A 0.15000 0.20700 0.14500 1.00000 0.06100 H 0
H36B 0.24700 0.14900 0.17100 1.00000 0.06100 H 0
OW37 1.01540 0.77190 0.41660 1.00000 0.05600 O 0
H37A 1.06800 0.81400 0.42500 1.00000 0.06800 H 0
H37B 1.01700 0.74500 0.45400 1.00000 0.06800 H 0
OW38 -0.01000 0.92340 0.07410 1.00000 0.06000 O 0
H38A -0.03100 0.96800 0.05100 1.00000 0.07200 H 0
H38B -0.00700 0.88200 0.04800 1.00000 0.07200 H 0
OW39 0.38950 0.07070 0.45300 1.00000 0.04500 O 0
H39A 0.45000 0.08300 0.48700 1.00000 0.05400 H 0
H39B 0.40000 0.01800 0.44400 1.00000 0.05400 H 0
OW40 0.72400 0.99030 0.16410 1.00000 0.05000 O 0
H40A 0.65600 0.96100 0.17300 1.00000 0.06000 H 0
H40B 0.77600 0.95500 0.14800 1.00000 0.06000 H 0
OW41 0.71570 0.71450 0.54120 1.00000 0.07300 O 0
H41A 0.69300 0.73600 0.57800 1.00000 0.08800 H 0
H41B 0.79700 0.73000 0.54000 1.00000 0.08800 H 0
OW42 0.81970 0.90770 0.47520 1.00000 0.06600 O 0
H42A 0.73600 0.91200 0.47800 1.00000 0.08000 H 0
H42B 0.82600 0.91500 0.43200 1.00000 0.08000 H 0
OW43 0.53050 0.11390 0.56130 1.00000 0.06700 O 0
H43A 0.53800 0.09900 0.60400 1.00000 0.08000 H 0
H43B 0.61100 0.12600 0.55400 1.00000 0.08000 H 0
OW44 0.73940 0.66360 -0.02720 1.00000 0.08100 O 0
H44A 0.74100 0.67100 -0.07000 1.00000 0.09700 H 0
H44B 0.77000 0.61400 -0.01600 1.00000 0.09700 H 0
OW45 0.98330 0.72150 0.53660 1.00000 0.09800 O 0
H45A 1.04700 0.68500 0.54500 1.00000 0.11800 H 0
H45B 0.91100 0.69500 0.52200 1.00000 0.11800 H 0
OW46 -0.17710 0.03630 0.03310 1.00000 0.08500 O 0
H46A -0.26100 0.03800 0.03900 1.00000 0.10200 H 0
H46B -0.17600 0.06200 -0.00700 1.00000 0.10200 H 0
OW47 -0.15520 0.81530 -0.00630 1.00000 0.09200 O 0
H47A -0.19000 0.86300 0.00400 1.00000 0.11000 H 0
H47B -0.13000 0.78800 0.03100 1.00000 0.11000 H 0
OW48 0.35200 0.09740 -0.02180 1.00000 0.11300 O 0
H48A 0.34000 0.07400 -0.06200 1.00000 0.13500 H 0
H48B 0.38000 0.05700 0.00800 1.00000 0.13500 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:55:55+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 0018885
