#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/02/1000281.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_1000281
loop_
_publ_author_name
'Crosnier, M P'
'Guyomard, D'
'Verbaere, A'
'Piffard, Y'
_publ_section_title
;
Preparation and crystal structure of CsSb₂PO₈
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              529
_journal_page_last               538
_journal_volume                  26
_journal_year                    1989
_chemical_formula_structural     'Cs (P Sb2 O8)'
_chemical_formula_sum            'Cs O8 P Sb2'
_chemical_name_systematic        'Caesium tecto-phosphatodiantimonate'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 120.42(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.165(4)
_cell_length_b                   7.154(2)
_cell_length_c                   13.677(4)
_cell_volume                     1532.7
_refine_ls_R_factor_all          0.032
_cod_database_code               1000281
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
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+ 4 i 0.13606(3) 0. 0.41426(4) 1. 0 d
Cs2 Cs1+ 4 i 0.88973(4) 0. 0.07220(5) 1. 0 d
Sb1 Sb5+ 8 j 0.29432(2) 0.24897(4) 0.26932(2) 1. 0 d
Sb2 Sb5+ 4 i 0.54917(2) 0. 0.76370(3) 1. 0 d
Sb3 Sb5+ 4 i 0.62668(2) 0. 0.26998(3) 1. 0 d
P1 P5+ 4 i 0.6587(1) 0. 0.0621(1) 1. 0 d
P2 P5+ 4 i 0.60733(9) 0. 0.4959(1) 1. 0 d
O1 O2- 8 j 0.3816(2) 0.2069(5) 0.2300(3) 1. 0 d
O2 O2- 4 i 0.5129(3) 0. 0.4073(3) 1. 0 d
O3 O2- 4 i 0.5964(3) 0. 0.1065(4) 1. 0 d
O4 O2- 4 i 0.2484(3) 0. 0.2261(4) 1. 0 d
O5 O2- 8 j 0.7156(2) 0.1758(5) 0.1043(2) 1. 0 d
O6 O2- 4 i 0.8388(3) 0. 0.3096(4) 1. 0 d
O7 O2- 4 i 0.6623(3) 0. 0.4395(4) 1. 0 d
O8 O2- 8 j 0.7063(2) 0.2034(6) 0.3074(2) 1. 0 d
O9 O2- 8 j 0.5349(2) 0.1789(5) 0.2402(2) 1. 0 d
O10 O2- 8 j 0.3727(2) 0.1768(5) 0.4319(2) 1. 0 d
O11 O2- 4 i 0.3892(3) 0. 0.0647(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1.000
Sb5+ 5.000
P5+ 5.000
O2- -2.000
