###############################################################################
# McPherson, G.L.;McPherson, A.M.;Atwood, J.L. (1980)
# Journal of Physics and Chemistry of Solids 41, 495-499
# Structures of Cs Mg Br3, Cs Cd Br3 and Cs Mg I3 - diamagnetic linear chain \
# lattices
# 
# CIF by ICSD-for-WWW,  Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr)
# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html
###############################################################################

data_87262-ICSD
_database_code_ICSD                87262
_audit_creation_date               2000-12-16
_chemical_name_systematic
'Caesium magnesium iodide'
_chemical_formula_structural       
'Cs Mg I3'
_chemical_formula_sum              
'Cs1 I3 Mg1'
_publ_section_title                
'Cs1 I3 Mg1'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Physics and Chemistry of Soli' 1980 41 495 499 JPCSAW
loop_
_publ_author_name
McPherson, G.L.;McPherson, A.M.;Atwood, J.L.
_cell_length_a                     8.198(3)
_cell_length_b                     8.198(3)
_cell_length_c                     7.004(3)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       407.6607
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63/m m c'
_symmetry_Int_Tables_number        194
_refine_ls_R_factor_all            0.0794
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1   'x, x-y, -z+1/2'
   2   '-x+y, y, -z+1/2'
   3   '-y, -x, -z+1/2'
   4   '-x+y, -x, -z+1/2'
   5   '-y, x-y, -z+1/2'
   6   'x, y, -z+1/2'
   7   '-x, -x+y, z+1/2'
   8   'x-y, -y, z+1/2'
   9   'y, x, z+1/2'
  10   'x-y, x, z+1/2'
  11   'y, -x+y, z+1/2'
  12   '-x, -y, z+1/2'
  13   '-x, -x+y, -z'
  14   'x-y, -y, -z'
  15   'y, x, -z'
  16   'x-y, x, -z'
  17   'y, -x+y, -z'
  18   '-x, -y, -z'
  19   'x, x-y, z'
  20   '-x+y, y, z'
  21   '-y, -x, z'
  22   '-x+y, -x, z'
  23   '-y, x-y, z'
  24   'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+     1.
Mg2+     2.
I1-     -1.
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_B_iso_or_equiv
_atom_site_occupancy
Cs1 Cs1+ 2 d 0.3333 0.6667 0.75 0. 1.
Mg1 Mg2+ 2 a 0 0 0 0. 1.
I1 I1- 6 h 0.1628(8) 0.8372(8) 0.25 0. 1.
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_Beta_11
_atom_site_aniso_Beta_22
_atom_site_aniso_Beta_33
_atom_site_aniso_Beta_12
_atom_site_aniso_Beta_13
_atom_site_aniso_Beta_23
Cs1 Cs1+ 0.0083(13) 0.0083(13) 0.0131(22) 0.0041(7) 0 0
Mg1 Mg2+ 0.0152(77) 0.0152(77) 0.0084(67) 0.0076(38) 0 0
I1 I1- 0.0105(12) 0.0105(12) 0.0220(13) 0.0038(9) 0 0
#End of data_87262-ICSD

###############################################################################
# McPherson, G.L.;McPherson, A.M.;Atwood, J.L. (1980)
# Journal of Physics and Chemistry of Solids 41, 495-499
# Structures of Cs Mg Br3, Cs Cd Br3 and Cs Mg I3 - diamagnetic linear chain \
# lattices
# 
# CIF by ICSD-for-WWW,  Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr)
# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html
###############################################################################

data_87261-ICSD
_database_code_ICSD                87261
_audit_creation_date               2000-12-16
_chemical_name_systematic
'Caesium cadmium bromide'
_chemical_formula_structural       
'Cs Cd Br3'
_chemical_formula_sum              
'Br3 Cd1 Cs1'
_publ_section_title                
'Br3 Cd1 Cs1'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Physics and Chemistry of Soli' 1980 41 495 499 JPCSAW
loop_
_publ_author_name
McPherson, G.L.;McPherson, A.M.;Atwood, J.L.
_cell_length_a                     7.675(3)
_cell_length_b                     7.675(3)
_cell_length_c                     6.722(3)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       342.9101
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63/m m c'
_symmetry_Int_Tables_number        194
_refine_ls_R_factor_all            0.0875
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1   'x, x-y, -z+1/2'
   2   '-x+y, y, -z+1/2'
   3   '-y, -x, -z+1/2'
   4   '-x+y, -x, -z+1/2'
   5   '-y, x-y, -z+1/2'
   6   'x, y, -z+1/2'
   7   '-x, -x+y, z+1/2'
   8   'x-y, -y, z+1/2'
   9   'y, x, z+1/2'
  10   'x-y, x, z+1/2'
  11   'y, -x+y, z+1/2'
  12   '-x, -y, z+1/2'
  13   '-x, -x+y, -z'
  14   'x-y, -y, -z'
  15   'y, x, -z'
  16   'x-y, x, -z'
  17   'y, -x+y, -z'
  18   '-x, -y, -z'
  19   'x, x-y, z'
  20   '-x+y, y, z'
  21   '-y, -x, z'
  22   '-x+y, -x, z'
  23   '-y, x-y, z'
  24   'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+     1.
Cd2+     2.
Br1-     -1.
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_B_iso_or_equiv
_atom_site_occupancy
Cs1 Cs1+ 2 d 0.3333 0.6667 0.75 0. 1.
Cd1 Cd2+ 2 a 0 0 0 0. 1.
Br1 Br1- 6 h 0.1656(9) 0.8344(9) 0.25 0. 1.
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_Beta_11
_atom_site_aniso_Beta_22
_atom_site_aniso_Beta_33
_atom_site_aniso_Beta_12
_atom_site_aniso_Beta_13
_atom_site_aniso_Beta_23
Cs1 Cs1+ 0.0122(13) 0.0122(13) 0.0246(20) 0.0061(7) 0 0
Cd1 Cd2+ 0.0091(11) 0.0091(11) 0.0107(12) 0.0046(6) 0 0
Br1 Br1- 0.0121(17) 0.0121(17) 0.0162(11) 0.0088(10) 0 0
#End of data_87261-ICSD

###############################################################################
# Liminga, R.;Abrahams, S.C.;Bernstein, J.L. (1980)
# Journal of Chemical Physics 73, 1432-1438
# Piezoelectric Cs2 S2 O6. Room temperature crystal structure
# 
# CIF by ICSD-for-WWW,  Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr)
# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html
###############################################################################

data_200866-ICSD
_database_code_ICSD                200866
_audit_creation_date               1980-12-31
_chemical_name_systematic
'Caesium dithionate - first set at 298K'
_chemical_formula_structural       
'Cs2 S2 O6'
_chemical_formula_sum              
'Cs2 O6 S2'
_publ_section_title                
'Cs2 O6 S2'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Chemical Physics' 1980 73 1432 1438 JCPSA6
loop_
_publ_author_name
Liminga, R.;Abrahams, S.C.;Bernstein, J.L.
_cell_length_a                     6.35658(4)
_cell_length_b                     6.35658(4)
_cell_length_c                     11.5391
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       403.7808
_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            0.0497
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1   '-x, -x+y, z+1/2'
   2   'x-y, -y, z+1/2'
   3   'y, x, z+1/2'
   4   'x-y, x, z+1/2'
   5   'y, -x+y, z+1/2'
   6   '-x, -y, z+1/2'
   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
Cs1+     1.
S5+     5.
O2-     -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_B_iso_or_equiv
_atom_site_occupancy
Cs1 Cs1+ 2 a 0 0 0 0. 1.
Cs2 Cs1+ 2 b 0.66667 0.33333 0.23847(31) 0. 1.
S1 S5+ 2 b 0.66667 0.33333 0.72229(42) 0. 1.
S2 S5+ 2 b 0.66667 0.33333 0.90534(80) 0. 1.
O1 O2- 6 c 0.7955(8) 0.2045 0.6917(10) 0. 1.
O2 O2- 6 c 0.5387(8) 0.4613 0.9402(10) 0. 1.
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_Beta_11
_atom_site_aniso_Beta_22
_atom_site_aniso_Beta_33
_atom_site_aniso_Beta_12
_atom_site_aniso_Beta_13
_atom_site_aniso_Beta_23
Cs1 Cs1+ 0.01980(19) 0.01980(19) 0.00793(13) 0.0099 0 0
Cs2 Cs1+ 0.01646(16) 0.01646(16) 0.00910(17) 0.00823 0 0
S1 S5+ 0.0175(5) 0.0175(5) 0.0038(3) 0.0087 0 0
S2 S5+ 0.0206(8) 0.0206(8) 0.0058(4) 0.0103 0 0
O1 O2- 0.0271(23) 0.0271(23) 0.0083(9) 0.0184(26) -.0019(6) 0.0019(6)
O2 O2- 0.0322(28) 0.0322(28) 0.0065(7) 0.0217(30) -.0018(6) 0.0018(6)
#End of data_200866-ICSD

