#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/44/9004424.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9004424
loop_
_publ_author_name
'Cooper, M. A.'
'Hawthorne, F. C.'
_publ_section_title
;The crystal structure of keyite, Cu3(Zn,Cu)4Cd2(AsO4)6(H2O)2, an oxysalt
 mineral with essential cadmium
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              623
_journal_page_last               630
_journal_volume                  34
_journal_year                    1996
_chemical_formula_sum            'As3 Cd Cu1.5 H4 O14 Zn2'
_chemical_name_mineral           Keyite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.11
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.654
_cell_length_b                   12.780
_cell_length_c                   6.840
_cell_volume                     1005.887
_database_code_amcsd             0005498
_cod_original_formula_sum        'Cu1.5 Zn2 Cd As3 O14 H4'
_cod_database_code               9004424
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2-x,y,-z
-x,1/2+y,1/2-z
1/2+x,-y,z
+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
Cu1 0.75000 0.25000 0.25000 0.50000 ? Cu 0
Cu2 0.25000 0.24020 0.00000 1.00000 ? Cu 0
Zn 0.52460 0.09280 0.15830 1.00000 ? Zn 0
Cd 0.75000 0.49640 0.00000 1.00000 ? Cd 0
As1 0.25000 0.02770 0.00000 1.00000 ? As 0
As2 0.50570 0.36380 0.14140 1.00000 ? As 0
O1 0.97500 0.06500 0.14700 1.00000 0.01020 O 0
O2 0.57000 0.24600 0.18800 1.00000 0.01340 O 0
O3 0.35000 0.12200 0.09000 1.00000 0.01450 O 0
O4 0.93100 0.41900 0.04100 1.00000 0.01180 O 0
O5 0.70800 0.04500 0.18400 1.00000 0.01510 O 0
O6 0.36200 0.35000 0.06300 1.00000 0.01220 O 0
Wat 0.75000 0.26800 0.02300 1.00000 0.01200 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
;
2023-05-10T18:49:04+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 0005498
