#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/21/9002154.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_9002154
loop_
_publ_author_name
'Effenberger, H.'
'Paar, W. H.'
'Topa, D.'
'Culetto, F. J.'
'Giester, G.'
_publ_section_title
;
 Toward the crystal structure of nagyagite, [Pb(Pb,Sb)S2][(Au,Te)]
;
_journal_name_full               'American Mineralogist'
_journal_page_first              669
_journal_page_last               676
_journal_volume                  84
_journal_year                    1999
_chemical_formula_sum            'Au0.133 Pb1.476 S2 Sb0.524 Te0.867'
_chemical_name_mineral           Nagyagite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.42
_cell_angle_gamma                90
_cell_length_a                   4.220
_cell_length_b                   4.176
_cell_length_c                   15.119
_cell_formula_units_Z            2
_cell_volume                     265.247
_database_code_amcsd             0002222
_exptl_crystal_density_diffrn    7.144
_cod_original_formula_sum        'Pb1.476 Sb.524 (Te.867 Au.133) S2'
_cod_database_code               9002154
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-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
Pb1 0.03510 0.03250 0.03710 0.00000 0.00260 0.00000
Sb2 0.04430 0.02740 0.03260 0.00000 0.00870 0.00000
Pb2 0.04430 0.02740 0.03260 0.00000 0.00870 0.00000
Te 0.05180 0.03570 0.02860 0.00000 0.00500 0.00000
Au 0.05180 0.03570 0.02860 0.00000 0.00500 0.00000
S1 0.02500 0.02100 0.03700 0.00000 0.00800 0.00000
S2 0.03500 0.06000 0.02600 0.00000 0.00770 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb1 0.16212 0.25000 0.80260 1.00000
Sb2 0.35780 0.25000 0.40183 0.52400
Pb2 0.35780 0.25000 0.40183 0.47600
Te 0.73640 0.25000 -0.00056 0.86700
Au 0.73640 0.25000 -0.00056 0.13300
S1 0.34840 0.25000 0.23230 1.00000
S2 0.07440 0.25000 0.61110 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002222
