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data_171983-ICSD
#?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States. All rights reserved.
_database_code_ICSD 171983
_audit_creation_date 2007/04/01
_chemical_name_systematic 'Dicopper(I) Zinc Tin(IV) Sulfide'
_chemical_formula_structural 'Cu2 Zn Sn S4'
_chemical_formula_sum 'Cu2 S4 Sn1 Zn1'
_publ_section_title
;
A model for the mechanism of incorporation of Cu, Fe and Zn in the
stannite - kesterite series, Cu2 Fe Sn S4 - Cu2 Zn Sn S4
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Canadian Mineralogist' 2003 41 639 647 CAMIA6
_publ_author_name
;
Bonazzi, P.;Bindi, L.;Bernardini, G.P.;Menchetti, S.
;
_cell_length_a 5.434(1)
_cell_length_b 5.434(1)
_cell_length_c 10.856(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 320.56
_cell_formula_units_Z 2
_symmetry_space_group_name_H-M 'I -4 2 m'
_symmetry_Int_Tables_number 121
_refine_ls_R_factor_all .0292
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-y, -x, z'
2 'y, x, z'
3 'y, -x, -z'
4 '-y, x, -z'
5 'x, -y, -z'
6 '-x, y, -z'
7 '-x, -y, z'
8 'x, y, z'
9 '-y+.5, -x+.5, z+.5'
10 'y+.5, x+.5, z+.5'
11 'y+.5, -x+.5, -z+.5'
12 '-y+.5, x+.5, -z+.5'
13 'x+.5, -y+.5, -z+.5'
14 '-x+.5, y+.5, -z+.5'
15 '-x+.5, -y+.5, z+.5'
16 'x+.5, y+.5, z+.5'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1
S2- -2
Sn4+ 4
Zn2+ 2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
Cu1 Cu1+ 4 d 0 0.5 0.25 0.5 0
Zn1 Zn2+ 4 d 0 0.5 0.25 0.5 0
Cu2 Cu1+ 2 a 0 0 0 1.00 0
Sn1 Sn4+ 2 b 0 0 0.5 1.00 0
S1 S2- 8 i 0.75617(8) 0.75617(8) 0.87208(5) 1.00 0
#End of data_171983-ICSD |
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