#------------------------------------------------------------------------------
#$Date: 2025-11-01 13:29:51 +0100 (Sat 01 de Nov de 2025) $
#$Revision: 303136 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/44/9004474.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_9004474
loop_
_publ_author_name
'Lam, A. E.'
'Groat, L. A.'
'Ercit, T. S.'
_publ_section_title
;
 The crystal structure of dugganite, Pb3Zn3TeAs2O14
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              823
_journal_page_last               830
_journal_volume                  36
_journal_year                    1998
_chemical_formula_sum            'As2 O14 Pb3 Te Zn3'
_chemical_name_mineral           Dugganite
_space_group_IT_number           150
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   8.460
_cell_length_b                   8.460
_cell_length_c                   5.206
_cell_volume                     322.683
_database_code_amcsd             0005548
_exptl_crystal_density_diffrn    8.660
_cod_original_formula_sum        'Te As6 Pb3 Zn3 O18'
_cod_database_code               9004474
loop_
_space_group_symop_operation_xyz
x,y,z
y,x,-z
-y,x-y,z
-x,-x+y,-z
-x+y,-x,z
x-y,-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
Te 0.03050 0.03050 0.01580 0.01530 0.00000 0.00000
As 0.02370 0.02370 0.03690 0.01190 0.00000 0.00000
Pb 0.03590 0.03800 0.03030 0.01900 0.00100 0.00200
Zn 0.03430 0.02860 0.02480 0.01430 -0.00070 -0.00140
O1 0.03250 0.03630 0.02470 0.01090 0.00430 -0.00500
O2 0.05020 0.06710 0.03980 0.00480 0.01780 -0.00770
O3 0.04070 0.04070 0.06680 0.02030 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Te 0.00000 0.00000 0.00000
As 0.33333 0.66667 0.52940
Pb 0.59472 0.00000 0.00000
Zn 0.24660 0.00000 0.50000
O1 0.12200 0.21200 0.21700
O2 0.46700 0.20000 0.33900
O3 0.33333 0.66667 0.23900
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2024-01-03T18:40:00+02:00
;
 Corrected atom site coordinates and the summary chemical formula after
 consulting the updated version of AMCSD entry 0005548. Added the
 _cell_formula_units_Z data item.
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005548
2 ROD 1000062
3 ROD 1000241
