#------------------------------------------------------------------------------
#$Date: 2024-05-06 10:39:41 +0300 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/94/9009454.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_9009454
loop_
_publ_author_name
'Menchetti, S.'
'Sabelli, C.'
_publ_section_title
;
 The halotrichite group: The crystal structure of apjohnite
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              599
_journal_page_last               608
_journal_paper_doi               10.1180/minmag.1976.040.314.07
_journal_volume                  40
_journal_year                    1976
_chemical_compound_source        'Terlano, Bolzano, Italy'
_chemical_formula_sum            'Al2 Fe0.02 H44 Mg0.28 Mn0.64 O38 S4 Zn0.06'
_chemical_name_mineral           Apjohnite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.28
_cell_angle_gamma                90
_cell_length_a                   6.198
_cell_length_b                   24.347
_cell_length_c                   21.266
_cell_formula_units_Z            4
_cell_volume                     3157.583
_database_code_amcsd             0014465
_exptl_crystal_density_diffrn    1.854
_cod_original_formula_sum        '(Mn.64 Mg.28 Zn.06 Fe.02) Al2 S4 O38 H44'
_cod_database_code               9009454
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-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
Mn 0.36995 0.59600 0.08053 0.64000 0.01381
Mg 0.36995 0.59600 0.08053 0.28000 0.01381
Zn 0.36995 0.59600 0.08053 0.06000 0.01381
Fe 0.36995 0.59600 0.08053 0.02000 0.01381
Al1 0.44015 0.61206 0.42426 1.00000 0.01634
Al2 0.68679 0.34315 0.19779 1.00000 0.01570
S1 0.08662 0.24404 0.52658 1.00000 0.01836
S2 0.96419 0.46510 0.38825 1.00000 0.01672
S3 0.14189 0.19411 0.25596 1.00000 0.01887
S4 0.16025 0.47277 0.10454 1.00000 0.02014
O1 0.13100 0.21700 0.46790 1.00000 0.03559
O2 0.02710 0.30220 0.51260 1.00000 0.02824
O3 -0.09410 0.21540 0.54900 1.00000 0.03128
O4 0.28660 0.24260 0.57630 1.00000 0.03483
O5 0.01180 0.43710 0.33110 1.00000 0.03040
O6 0.90420 0.52280 0.37270 1.00000 0.02799
O7 0.16560 0.46440 0.43800 1.00000 0.03179
O8 0.78600 0.43600 0.41190 1.00000 0.03584
O9 0.12490 0.18330 0.32280 1.00000 0.04053
O10 0.22170 0.25050 0.24900 1.00000 0.03268
O11 -0.08090 0.18900 0.21550 1.00000 0.03382
O12 0.29330 0.15410 0.23420 1.00000 0.03242
O13 0.16100 0.44370 0.16590 1.00000 0.03470
O14 0.22790 0.43410 0.05930 1.00000 0.04623
O15 -0.06160 0.49350 0.08010 1.00000 0.03762
O16 0.31700 0.51850 0.11760 1.00000 0.04104
O17 0.70970 0.58540 0.12720 1.00000 0.03128
O18 0.32750 0.63230 0.17280 1.00000 0.03711
O19 0.44030 0.67560 0.04370 1.00000 0.04015
O20 0.03290 0.61220 0.04510 1.00000 0.02913
O21 0.40040 0.56110 -0.01000 1.00000 0.06105
O22 0.49740 0.55720 0.36800 1.00000 0.02558
O23 0.14910 0.61810 0.37810 1.00000 0.02330
O24 0.53390 0.66660 0.37240 1.00000 0.02394
O25 0.37460 0.66740 0.47980 1.00000 0.02672
O26 0.72830 0.60760 0.47090 1.00000 0.02267
O27 0.35240 0.55700 0.47630 1.00000 0.02520
O28 0.53450 0.34230 0.11200 1.00000 0.02508
O29 0.93930 0.31640 0.16980 1.00000 0.02508
O30 0.60100 0.26980 0.20960 1.00000 0.02381
O31 0.83920 0.34370 0.28280 1.00000 0.02799
O32 0.43010 0.36780 0.22380 1.00000 0.02394
O33 0.76960 0.41550 0.18500 1.00000 0.02710
O34 0.80380 0.26290 0.36180 1.00000 0.07143
O35 0.21220 0.53940 0.26080 1.00000 0.05636
O36 0.68060 0.50910 0.23450 1.00000 0.04471
O37 0.41900 0.39130 0.34250 1.00000 0.04078
O38 0.40730 0.29540 0.40970 1.00000 0.05547
H1 0.78100 0.62000 0.14200 1.00000 ?
H2 0.79300 0.56100 0.11200 1.00000 ?
H3 0.21000 0.64700 0.17300 1.00000 ?
H4 0.44200 0.64300 0.19600 1.00000 ?
H5 0.58000 0.69000 0.04000 1.00000 ?
H6 0.32000 0.69000 0.01000 1.00000 ?
H7 -0.01500 0.65100 0.04000 1.00000 ?
H8 -0.02900 0.59300 0.00800 1.00000 ?
H9 0.52000 0.56000 -0.03000 1.00000 ?
H10 0.29000 0.54000 -0.03000 1.00000 ?
H11 0.63200 0.54300 0.38000 1.00000 ?
H12 0.42100 0.54800 0.32900 1.00000 ?
H13 0.06800 0.58500 0.37700 1.00000 ?
H14 0.13700 0.64400 0.34600 1.00000 ?
H15 0.60800 0.70300 0.39900 1.00000 ?
H16 0.60700 0.65800 0.34800 1.00000 ?
H17 0.22500 0.67900 0.47600 1.00000 ?
H18 0.49100 0.69000 0.52100 1.00000 ?
H19 0.82800 0.64100 0.48300 1.00000 ?
H20 0.76400 0.58500 0.51000 1.00000 ?
H21 0.30700 0.51900 0.46000 1.00000 ?
H22 0.30200 0.56300 0.51000 1.00000 ?
H23 0.45000 0.31000 0.10000 1.00000 ?
H24 0.43000 0.37000 0.09000 1.00000 ?
H25 0.91300 0.31000 0.12000 1.00000 ?
H26 0.04800 0.29300 0.19700 1.00000 ?
H27 0.47400 0.26600 0.22600 1.00000 ?
H28 0.71100 0.24800 0.21100 1.00000 ?
H29 0.88800 0.38100 0.30300 1.00000 ?
H30 0.83000 0.31000 0.31000 1.00000 ?
H31 0.44200 0.37900 0.26000 1.00000 ?
H32 0.33200 0.39800 0.19500 1.00000 ?
H33 0.71800 0.45500 0.20900 1.00000 ?
H34 0.92000 0.43000 0.19000 1.00000 ?
H35 0.73200 0.26200 0.32600 1.00000 ?
H36 0.95300 0.23200 0.36600 1.00000 ?
H37 0.21400 0.57000 0.23500 1.00000 ?
H38 0.19000 0.51000 0.23000 1.00000 ?
H39 0.69000 0.54000 0.20000 1.00000 ?
H40 0.75000 0.51000 0.28000 1.00000 ?
H41 0.54700 0.41200 0.36100 1.00000 ?
H42 0.29200 0.41700 0.33800 1.00000 ?
H43 0.50600 0.28000 0.38500 1.00000 ?
H44 0.41000 0.33000 0.39000 1.00000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014465
