#------------------------------------------------------------------------------
#$Date: 2023-03-27 08:00:38 +0100 (Mon, 27 Mar 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/77/9017784.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_9017784
loop_
_publ_author_name
'Schluter, J.'
'Malcherek, T.'
'Mihailova, B.'
'Rewitzer, C.'
'Hochleitner, R.'
'Muller, D.'
'Gunther, A.'
_publ_section_title
;
 Fehrite, MgCu4(SO4)2(OH)6*6H2O, the magnesium analogue of ktenasite from the
 Casualidad mine near Banos de Alhamilla, Almeria, Spain
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_page_first              1
_journal_page_last               10
_journal_volume                  197
_journal_year                    2021
_chemical_compound_source
'Casualidad mine, Banos de Alhamilla, Almeria, Spain'
_chemical_formula_sum            'Cu4 H18 Mg0.672 O20 S2 Zn0.328'
_chemical_name_mineral           Fehrite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.290
_cell_angle_gamma                90
_cell_length_a                   5.6062
_cell_length_b                   6.1294
_cell_length_c                   23.834
_cell_volume                     815.511
_database_code_amcsd             0020965
_exptl_crystal_density_diffrn    2.827
_cod_data_source_file            inputs/fixed/downloads/18/18912.cif
_cod_data_source_block           18912
_cod_original_formula_sum        '(Mg.672 Zn.328) Cu4 S2 O20 H18'
_cod_database_code               9017784
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
MgM1 0.02090 0.02130 0.02080 -0.00080 0.00220 0.00060
ZnM1 0.02090 0.02130 0.02080 -0.00080 0.00220 0.00060
CuM2 0.01130 0.00880 0.02710 0.00000 0.00380 0.00010
CuM3 0.01080 0.01030 0.02760 -0.00110 0.00450 -0.00010
S 0.02310 0.02020 0.01880 0.00260 0.00180 -0.00230
O1 0.02100 0.01700 0.02110 -0.00080 0.00090 0.00080
O2 0.02000 0.01440 0.02110 0.00120 0.00650 0.00050
O3 0.01170 0.01800 0.02480 -0.00060 0.00450 0.00050
O4 0.01220 0.01700 0.02330 -0.00100 0.00520 0.00250
O5 0.02700 0.03800 0.03600 -0.00600 0.01550 -0.00130
O6 0.03100 0.03200 0.03800 -0.00050 -0.00530 -0.01410
O7 0.03900 0.02800 0.02700 0.01280 -0.00260 0.00140
O8 0.03800 0.02900 0.03200 -0.00500 0.00950 -0.00400
O9 0.02800 0.03000 0.02900 -0.00630 0.00090 -0.00370
O10 0.03300 0.02600 0.03500 0.00460 0.00230 0.00590
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
MgM1 0.00000 0.00000 0.00000 0.67200 0.02100
ZnM1 0.00000 0.00000 0.00000 0.32800 0.02100
CuM2 -0.00841 0.09883 0.24890 1.00000 0.01560
CuM3 0.49926 -0.15159 0.24745 1.00000 0.01610
S 0.36250 0.05660 0.37373 1.00000 0.02070
O1 0.33640 0.09410 0.31144 1.00000 0.02000
O2 0.60610 0.10290 0.20898 1.00000 0.01810
O3 0.84300 0.35210 0.28882 1.00000 0.01790
O4 0.16220 0.34540 0.21469 1.00000 0.01720
O5 0.12880 -0.00670 0.39157 1.00000 0.03280
O6 0.44460 0.26120 0.40212 1.00000 0.03420
O7 0.53970 -0.11640 0.38650 1.00000 0.03130
O8 0.91320 0.06270 0.08205 1.00000 0.03270
O9 0.32160 0.15910 0.01790 1.00000 0.02920
O10 0.14110 -0.29630 0.02945 1.00000 0.03110
H2 0.55300 0.12800 0.17200 1.00000 0.08200
H3 0.82600 0.35500 0.32730 1.00000 0.08200
H4 0.16100 0.35700 0.17560 1.00000 0.08200
H8a 0.90300 0.20100 0.09600 1.00000 0.08200
H8b 0.77800 -0.01000 0.09700 1.00000 0.08200
H9a 0.39700 0.21800 -0.01100 1.00000 0.08200
H9b 0.37800 0.19600 0.05600 1.00000 0.08200
HI0a 0.08700 -0.32400 0.06500 1.00000 0.08200
H10b 0.22100 -0.38700 0.00800 1.00000 0.08200
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020965