#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/56/9005634.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_9005634
loop_
_publ_author_name
'Hybler, J.'
'Ondrus, P.'
'CiSarova, I.'
'Petricek, V.'
'Veselovsky, F.'
_publ_section_title
;
 Crystal structre of lindackerite, (Cu,Co,Ni)Cu4(AsO4)2(AsO3OH)2*9H2O
 from Jachymov, Czech Republic
 Sample: #J688
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              1035
_journal_page_last               1042
_journal_paper_doi               10.1127/0935-1221/2003/0015-1035
_journal_volume                  15
_journal_year                    2003
_chemical_compound_source        'Jachymov, Czech Republic'
_chemical_formula_sum            'As4 Cu4.958 H18 O25.22'
_chemical_name_mineral           Lindackerite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.41
_cell_angle_beta                 79.50
_cell_angle_gamma                84.71
_cell_formula_units_Z            1
_cell_length_a                   6.415
_cell_length_b                   8.048
_cell_length_c                   10.332
_cell_volume                     521.164
_database_code_amcsd             0007024
_exptl_crystal_density_diffrn    3.302
_cod_original_formula_sum        'As4 Cu4.958 O25.22 H18'
_cod_database_code               9005634
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
As1 -0.07649 0.38404 0.36430 1.00000 0.01510 As 0
As2 0.42333 -0.00981 0.33156 1.00000 0.01250 As 0
Cu1 0.39252 0.36543 0.44220 1.00000 0.01930 Cu 0
Cu2 0.90005 -0.07489 0.40049 1.00000 0.01510 Cu 0
CuM 0.50000 0.00000 0.00000 0.95800 0.01600 Cu 0
O11 0.01280 0.51980 0.24490 1.00000 0.03000 O 0
O12 -0.32180 0.43830 0.44970 1.00000 0.02000 O 0
O13 0.09260 0.32780 0.46880 1.00000 0.01910 O 0
O-h14 -0.11210 0.20600 0.28910 1.00000 0.01970 O 0
O21 0.39740 -0.07560 0.18580 1.00000 0.01900 O 0
O22 0.18710 -0.03560 0.43310 1.00000 0.01490 O 0
O23 0.61210 -0.13080 0.39500 1.00000 0.01780 O 0
O24 0.48170 0.19300 0.31290 1.00000 0.01900 O 0
Wat1 -0.07700 0.38300 0.02070 0.52000 0.07000 O 2
Wat2 0.46100 0.54140 0.19890 1.00000 0.08400 O 2
Wat31 0.39800 -0.21860 -0.03930 0.52000 0.03600 O 2
Wat32 0.22500 -0.06550 -0.05370 0.52000 0.03100 O 2
Wat33 0.36400 0.26500 0.03560 0.52000 0.04500 O 2
Wat34 0.16300 0.15400 0.00860 0.53000 0.05700 O 2
Wat4 0.00090 -0.15830 0.22690 1.00000 0.02200 O 2
H41 0.15100 -0.14400 0.21800 1.00000 0.03800 H 0
H42 0.01000 -0.23300 0.23300 1.00000 0.03800 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
;
2023-05-23T09:18:16+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:00+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh14' -> 'O-h14'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007024
