#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/76/9017672.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_9017672
loop_
_publ_author_name
'Bindi, L.'
'Biagioni, C.'
'Ceccantini, L.'
'Batoni, M.'
'Menchetti, S.'
_publ_section_title
;
 Coquandite, Sb6+xO8+x(SO4)(OH)x*(H2O)1-x (x=0.3), from the Cetine mine,
 Tuscany, Italy: crystal structure and revision of the chemical formula
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              871
_journal_page_last               888
_journal_volume                  78
_journal_year                    2014
_chemical_compound_source        'Cetine mine, Tuscany, Italy'
_chemical_formula_sum            'H8.5 O66.5 S5 Sb31.5'
_chemical_name_mineral           Coquandite
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.152
_cell_angle_beta                 119.266
_cell_angle_gamma                92.624
_cell_formula_units_Z            2
_cell_length_a                   11.4292
_cell_length_b                   29.772
_cell_length_c                   11.2989
_cell_volume                     3346.441
_database_code_amcsd             0020507
_exptl_crystal_density_diffrn    5.030
_cod_data_source_file            inputs/fixed/downloads/18/18579.cif
_cod_data_source_block           18579
_cod_original_formula_sum        'Sb31.5 S5 O66.5 H8.5'
_cod_database_code               9017672
loop_
_space_group_symop_operation_xyz
x,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
Sb1 0.79855 0.05344 0.57964 1.00000 0.02490 Sb 0
Sb2 0.47237 0.05297 0.27550 1.00000 0.02490 Sb 0
Sb3 0.43496 0.06298 0.92130 1.00000 0.02640 Sb 0
Sb4 0.08071 0.06620 0.24726 1.00000 0.02660 Sb 0
Sb5 0.77062 0.07329 0.91580 1.00000 0.02820 Sb 0
Sb6 0.73778 0.06416 0.20723 1.00000 0.02660 Sb 0
Sb7 0.08464 0.05013 0.56753 1.00000 0.02190 Sb 0
Sb8 0.35068 0.16394 0.03202 1.00000 0.02100 Sb 0
Sb9 0.31797 0.16912 0.37710 1.00000 0.02260 Sb 0
Sb10 0.69723 0.17244 0.71694 1.00000 0.02220 Sb 0
Sb11 0.72270 0.18742 0.03575 1.00000 0.02240 Sb 0
Sb12 0.03938 0.17742 0.07858 1.00000 0.02340 Sb 0
Sb13 0.98371 0.15290 0.71995 1.00000 0.02280 Sb 0
Sb14 0.63954 0.15770 0.32996 1.00000 0.02440 Sb 0
Sb15 0.03785 0.16962 0.44655 1.00000 0.02290 Sb 0
Sb16 0.34543 0.18622 0.71256 1.00000 0.02480 Sb 0
Sb17 0.27806 0.27115 0.88901 1.00000 0.02680 Sb 0
Sb18 0.89645 0.25541 0.51073 1.00000 0.02810 Sb 0
Sb19 0.63086 0.27205 0.21556 1.00000 0.02830 Sb 0
Sb20 0.20795 0.27929 0.51048 1.00000 0.02340 Sb 0
Sb21 0.95548 0.27089 0.83956 1.00000 0.02730 Sb 0
Sb22 0.63467 0.28567 0.89309 1.00000 0.02850 Sb 0
Sb23 0.22172 0.27846 0.16132 1.00000 0.02110 Sb 0
Sb24 0.49569 0.38869 0.64627 1.00000 0.02010 Sb 0
Sb25 0.14373 0.38357 0.63175 1.00000 0.02170 Sb 0
Sb26 0.82635 0.38804 0.96463 1.00000 0.02730 Sb 0
Sb27 0.81693 0.37931 0.32088 1.00000 0.02150 Sb 0
Sb28 0.49639 0.39326 0.31382 1.00000 0.02060 Sb 0
Sb29 0.14634 0.38466 0.96155 1.00000 0.02310 Sb 0
Sb30a 0.77910 0.38202 0.63680 0.50000 0.02850 Sb 0
Sb30b 0.86550 0.37848 0.66230 0.50000 0.02330 Sb 0
Sb31 0.49500 0.50471 0.18228 1.00000 0.02670 Sb 0
Sb32 0.47900 0.48284 0.48320 0.50000 0.02670 Sb 0
S1 0.13050 0.04252 0.93910 1.00000 0.02550 S 0
S2 0.43120 0.06938 0.57340 1.00000 0.02460 S 0
S3 0.56030 0.27283 0.51800 1.00000 0.03090 S 0
S4 0.50040 0.38608 0.99220 1.00000 0.02650 S 0
S5 0.14210 0.40027 0.29410 1.00000 0.02890 S 0
O1 0.25000 0.06910 0.95220 1.00000 0.04900 O 0
O2 0.04320 0.07260 0.95960 1.00000 0.04200 O 0
O3 0.06040 0.01950 0.80330 1.00000 0.04900 O 0
O4 0.17900 0.00920 0.04110 1.00000 0.04700 O 0
O5 0.50960 0.08320 0.71400 1.00000 0.03600 O 0
O6 0.31940 0.09850 0.50390 1.00000 0.03600 O 0
O7 0.37620 0.02380 0.56500 1.00000 0.04400 O 0
O8 0.51540 0.07400 0.50660 1.00000 0.03800 O 0
O9 0.61330 0.29130 0.65660 1.00000 0.05200 O 0
O10 0.43640 0.24430 0.48110 1.00000 0.04900 O 0
O11 0.53040 0.30920 0.42500 1.00000 0.05000 O 0
O12 0.66290 0.24600 0.51390 1.00000 0.04500 O 0
O13 0.57780 0.34670 0.05170 1.00000 0.04900 O 0
O14 0.35780 0.37520 0.91110 1.00000 0.04100 O 0
O15 0.52810 0.42050 0.09630 1.00000 0.04900 O 0
O16 0.54540 0.40440 0.89810 1.00000 0.05200 O 0
O17 0.08070 0.37240 0.16730 1.00000 0.05300 O 0
O18 0.07480 0.44190 0.27940 1.00000 0.04500 O 0
O19 0.10550 0.37700 0.38550 1.00000 0.05100 O 0
O20 0.28840 0.39990 0.37350 1.00000 0.04400 O 0
O21 0.04030 0.24030 0.46220 1.00000 0.04100 O 0
O22 0.30850 0.24960 0.07190 1.00000 0.04000 O 0
O23 0.94660 0.38520 0.88760 1.00000 0.04400 O 0
O24 0.72880 0.12830 0.23760 1.00000 0.04300 O 0
O25 0.45810 0.11650 0.23810 1.00000 0.04400 O 0
O26 0.07710 0.37200 0.76450 1.00000 0.03600 O 0
O27 0.91970 0.18560 0.55120 1.00000 0.04900 O 0
O28 0.69080 0.38780 0.76330 1.00000 0.04100 O 0
O29 0.94930 0.38670 0.51440 1.00000 0.04600 O 0
O30 0.69010 0.39130 0.38800 1.00000 0.04200 O 0
O31 0.70510 0.22560 0.87960 1.00000 0.04000 O 0
O32 0.23260 0.19100 0.48070 1.00000 0.04100 O 0
O33 0.16340 0.15770 0.64270 1.00000 0.04400 O 0
O34 0.92120 0.19510 0.14900 1.00000 0.04100 O 0
O35 0.79720 0.31230 0.33250 1.00000 0.04000 O 0
O36 0.87410 0.20480 0.77630 1.00000 0.04200 O 0
O37 0.20590 0.21050 0.22530 1.00000 0.04400 O 0
O38 0.66910 0.06610 0.38310 1.00000 0.04100 O 0
O39 0.13610 0.31920 0.60020 1.00000 0.04700 O 0
O40 0.80220 0.32130 0.96180 1.00000 0.04200 O 0
O41 0.49950 0.45940 0.31110 1.00000 0.04800 O 0
O42 0.02610 0.07490 0.38770 1.00000 0.03700 O 0
O43 0.30490 0.25060 0.68960 1.00000 0.04500 O 0
O44 0.85340 0.44560 0.66430 0.50000 0.04700 O 0
O-H44 0.85340 0.44560 0.66430 0.50000 0.04700 O 1
O45 0.64350 0.06920 0.99300 1.00000 0.04600 O 0
O46 0.08760 0.24690 0.79300 1.00000 0.04300 O 0
O47 0.68560 0.25910 0.07730 1.00000 0.04600 O 0
O48 0.90190 0.08520 0.11590 1.00000 0.04000 O 0
O49 0.14220 0.13150 0.25110 1.00000 0.04000 O 0
O50 0.53940 0.40450 0.50440 1.00000 0.04100 O 0
O51 0.34690 0.20590 0.89050 1.00000 0.04100 O 0
O52 0.94520 0.09600 0.58740 1.00000 0.04400 O 0
O53 0.43210 0.12780 0.94390 1.00000 0.04300 O 0
O54 0.75870 0.22700 0.32990 1.00000 0.04600 O 0
O55 0.52450 0.04810 0.12380 1.00000 0.03800 O 0
O56 0.79510 0.12600 0.67250 1.00000 0.03800 O 0
O57 0.75770 0.14190 0.89810 1.00000 0.04000 O 0
O58 0.52740 0.19340 0.16760 1.00000 0.04700 O 0
O59 0.03770 0.24670 0.02310 1.00000 0.04100 O 0
O60 0.90710 0.01530 0.51360 1.00000 0.05000 O 0
O61 0.14650 0.31890 0.97950 1.00000 0.04600 O 0
O62 0.48840 0.45320 0.66940 1.00000 0.04500 O 0
Wat63 0.34100 0.50630 0.41300 0.50000 0.05000 O 2
O-H64 0.32170 0.48990 0.76530 1.00000 0.04900 O 1
Wat65 0.87300 0.50520 0.49350 1.00000 0.04700 O 2
Wat66 0.83710 0.48700 0.89880 1.00000 0.05000 O 2
Wat67 0.01220 0.28820 0.24830 1.00000 0.04600 O 2
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
;
2023-05-10T18:58:34+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 0020507
