#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/56/9005688.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_9005688
loop_
_publ_author_name
'Pushcharovsky, D. Y.'
'Zubkova, N. V.'
'Teat, S. J.'
'Maclean, E. J.'
'Sarp, H.'
_publ_section_title
;
 Crystal structure of mahnertite
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              687
_journal_page_last               692
_journal_paper_doi               10.1127/0935-1221/2004/0016-0687
_journal_volume                  16
_journal_year                    2004
_chemical_formula_sum            'As8 Ca0.48 Cl2.5 Cu11 H82 Na3.52 O46.5'
_chemical_name_mineral           Mahnertite
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.037
_cell_length_b                   10.037
_cell_length_c                   23.739
_cell_volume                     2391.499
_database_code_amcsd             0007079
_exptl_crystal_density_diffrn    3.213
_cod_original_formula_sum        '(Na3.52 Ca.48) Cu11 As8 O46.5 Cl2.5 H82'
_cod_database_code               9005688
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-y,-x,z
1/2-y,1/2-x,1/2+z
y,x,-z
1/2+y,1/2+x,1/2-z
y,-x,-z
1/2+y,1/2-x,1/2-z
-y,x,z
1/2-y,1/2+x,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
y,x,z
1/2+y,1/2+x,1/2+z
-y,-x,-z
1/2-y,1/2-x,1/2-z
-y,x,-z
1/2-y,1/2+x,1/2-z
y,-x,z
1/2+y,1/2-x,1/2+z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
-x,-y,-z
1/2-x,1/2-y,1/2-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
Na 0.50000 0.00000 0.37000 0.88000 0.02500 Na 0
Ca 0.50000 0.00000 0.37000 0.12000 0.02500 Ca 0
Cu1 0.50000 0.27070 0.28092 1.00000 0.01640 Cu 0
Cu2 0.00000 0.00000 0.37830 1.00000 0.02010 Cu 0
Cu3 0.18400 0.18400 0.45560 0.12500 0.04700 Cu 0
As 0.20754 0.20754 0.32286 1.00000 0.01430 As 0
O1 0.37040 0.17080 0.32350 1.00000 0.02300 O 0
O2 0.14000 0.14000 0.26340 1.00000 0.01500 O 0
O3 0.13700 0.13700 0.37940 1.00000 0.02200 O 0
Wat1 0.34000 0.00000 0.44430 1.00000 0.16000 O 2
Wat2 0.50000 0.31000 0.45100 0.25000 0.17000 O 2
Wat3 0.50000 0.23000 0.44100 0.25000 0.15000 O 2
Wat4 0.62600 0.30500 0.44900 0.12500 0.09000 O 2
Cl5 0.50000 0.50000 0.34330 1.00000 0.02600 Cl 0
Cl6 0.00000 0.00000 0.50000 0.50000 0.02800 Cl 0
Wat6 0.00000 0.00000 0.50000 0.50000 0.02800 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:39:37+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 0007079
