#------------------------------------------------------------------------------
#$Date: 2022-09-15 12:05:42 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277869 $
#$URL: file:///home/coder/svn-repositories/cod/cif/6/00/00/6000035.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_6000035
loop_
_publ_author_name
'Nyman, M.'
'Bonhomme, F.'
'Teter, D. M.'
'Maxwell, R. S.'
'Gu, B. X.'
'Wang, L. M.'
'Ewing, R. C.'
'Nenoff, T. M.'
_publ_section_title
;
 Integrated experimental and computational methods for structure
 determination and characterization of a new, highly stable cesium
 silicotitanate phase, Cs₂TiSi₆O₁₅ (SNL-A)
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3449
_journal_page_last               3458
_journal_paper_doi               10.1021/cm000259g
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'Cs2 O15 Si6 Ti'
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 105.80(3)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.998(2)
_cell_length_b                   7.5014(3)
_cell_length_c                   15.156(3)
_cell_volume                     1420.8(7)
_cod_database_code               6000035
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z+1/2
x+1/2,y+1/2,z
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
Cs1 0.25970 0.3658(8) 0.48146 Biso 3.4(1)
Cs2 0.2832(3) 0.1337(8) 0.8030(3) Biso 3.4(1)
Ti 0.539(1) 0.240(1) 0.400(1) Biso 1.9(2)
Si1 0.006(1) 0.068(2) 0.249(1) Biso 1.6(1)
Si2 0.057(1) 0.032(2) 0.563(1) Biso 1.6(1)
Si3 0.084(1) 0.444(2) 0.242(1) Biso 1.6(1)
Si4 0.257(1) 0.113(2) 0.056(1) Biso 1.6(1)
Si5 0.322(1) 0.328(2) 0.241(1) Biso 1.6(1)
Si6 0.484(1) 0.074(2) 0.039(1) Biso 1.6(1)
O1 0.000(2) 0.124(4) 0.002(1) Biso 3.2(2)
O2 0.015(2) 0.282(3) 0.261(2) Biso 3.2(2)
O3 0.051(2) 0.499(5) 0.136(2) Biso 3.2(2)
O4 0.051(2) 0.004(5) 0.166(2) Biso 3.2(2)
O5 0.183(2) 0.043(4) 0.576(2) Biso 3.2(2)
O6 0.207(2) 0.376(4) 0.262(2) Biso 3.2(2)
O7 0.298(2) 0.230(5) 0.146(2) Biso 3.2(2)
O8 0.360(2) 0.032(3) 0.027(2) Biso 3.2(2)
O9 0.381(2) 0.516(4) 0.236(2) Biso 3.2(2)
O10 0.399(2) 0.246(4) 0.332(2) Biso 3.2(2)
O11 0.492(2) 0.288(3) 0.030(2) Biso 3.2(2)
O12 0.521(2) 0.022(3) 0.461(2) Biso 3.2(2)
O13 0.564(2) 0.472(3) 0.341(1) Biso 3.2(2)
O14 0.581(2) 0.112(3) 0.304(2) Biso 3.2(2)
O15 0.698(2) 0.255(3) 0.478(2) Biso 3.2(2)
