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liutaifeng: ½ð±Ò+10, ¡ï¡ï¡ïºÜÓаïÖú, ·Ç³£¸Ðл 2012-09-15 21:28:59
data_154188-ICSD
_database_code_ICSD                154188
_audit_creation_date               2007/04/01
_chemical_name_systematic          'Cadmium Sulfide'
_chemical_formula_structural       'Cd S'
_chemical_formula_sum              'Cd1 S1'
_publ_section_title
;
On the mechanism of the pressure-induced wurtzite- to (Na Cl)-type
phase transition in Cd S : an X-ray diffraction study
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Solid State Sciences' 2005 7 73 78 SSSCFJ
_publ_author_name                  'Sowa, H.'
_cell_length_a                     4.0907(4)
_cell_length_b                     4.0907(4)
_cell_length_c                     6.6411(4)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       96.24
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63 m c'
_symmetry_Int_Tables_number        186
_refine_ls_R_factor_all            .0175
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1        '-x, -x+y, z+.5'
  2        'x-y, -y, z+.5'
  3        'y, x, z+.5'
  4        'x-y, x, z+.5'
  5        'y, -x+y, z+.5'
  6        '-x, -y, z+.5'
  7        'x, x-y, z'
  8        '-x+y, y, z'
  9        '-y, -x, z'
10        '-x+y, -x, z'
11        '-y, x-y, z'
12        'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+        2
S2-        -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
Cd1 Cd2+ 2 b 0.3333 0.6667 0. 1. 0
S1 S2- 2 b 0.3333 0.6667 0.3770(2) 1. 0

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_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
Cd1 Cd2+ 0.0184(2) 0.0184(2) 0.0190(2) 0.0092(1) 0.0000 0.0000
S1 S2- 0.0150(6) 0.0150(6) 0.0143(6) 0.0075(3) 0.0000 0.0000
#End of data_154188-ICSD
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