#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/00/85/1008523.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008523
loop_
_publ_author_name
'Eisenmann, B'
'Klein, J'
_publ_section_title
;
SiS~2~-isostrukturelle Anionen (SiP~2~^2-^),(GeAs~2~^2-^) und
(SnAs~2~^2-^) in Alkaliverbindungen
;
_journal_coden_ASTM              JCOMAH
_journal_name_full               'Journal of the Less-Common Metals'
_journal_page_first              109
_journal_page_last               117
_journal_paper_doi               10.1016/0022-5088(91)90355-8
_journal_volume                  175
_journal_year                    1991
_chemical_formula_structural     'Cs2 (Si As2)'
_chemical_formula_sum            'As2 Cs2 Si'
_chemical_name_systematic        'Dicaesium catena-diarsenidosilicate'
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      72
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.425(4)
_cell_length_b                   7.571(3)
_cell_length_c                   6.420(3)
_cell_volume                     701.1
_refine_ls_R_factor_all          0.075
_cod_database_code               1008523
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,1/2-z
x,-y,1/2-z
-x,-y,-z
x,y,-z
x,-y,1/2+z
-x,y,1/2+z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-x,1/2+y,-z
1/2+x,1/2-y,-z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+x,1/2-y,z
1/2-x,1/2+y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Cs1 0.0274(7) 0.0067(6) 0. 0.0275(7) 0. 0.0283(7)
Si1 0.0216(32) 0. 0. 0.0213(34) 0. 0.0066(27)
As1 0.0206(9) 0.0084(8) 0. 0.0215(10) 0. 0.0183(10)
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
_atom_site_calc_flag
Cs1 Cs1+ 8 j 0.3529(1) 0.3356(2) 0. 1. 0 d
Si1 Si4+ 4 b 0.5 0. 0.25 1. 0 d
As1 As3- 8 j 0.0910(1) 0.3458(3) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Si4+ 4.000
As3- -3.000
