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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001408.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_1001408
loop_
_publ_author_name
'Riou, D'
'Goreaud, M'
_publ_section_title
;
Rb₄ Mo₈ P₁₂ O₅₂, a Molybdenophosphate of the Cs₄ Mo₈ P₁₂
O₅₂ Type: Structure and Properties of Host Framework
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              99
_journal_page_last               106
_journal_paper_doi               10.1016/0022-4596(89)90254-5
_journal_volume                  79
_journal_year                    1989
_chemical_formula_structural     'Rb4 Mo8 P12 O52'
_chemical_formula_sum            'Mo8 O52 P12 Rb4'
_chemical_name_systematic
;
Tetrarubidium octamolybenum(V) dodecaphosphate oxide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.05(1)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.3847(9)
_cell_length_b                   19.088(2)
_cell_length_c                   9.7366(9)
_cell_volume                     1134.5
_refine_ls_R_factor_all          0.033
_cod_database_code               1001408
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-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
Rb1 Rb1+ 2 a 0.2274(3) 0.16 0.0156(3) 1. 0 d
Rb2 Rb1+ 2 a 0.7841(3) 0.4912(1) 0.3647(2) 1. 0 d
Mo1 Mo5+ 2 a 0.1392(2) 0.49349(6) 0.0716(1) 1. 0 d
Mo2 Mo5+ 2 a 0.5618(2) 0.03325(5) 0.3738(1) 1. 0 d
Mo3 Mo5+ 2 a 0.6390(2) 0.31919(5) 0.0569(3) 1. 0 d
Mo4 Mo5+ 2 a 0.9374(2) 0.28447(5) 0.6091(1) 1. 0 d
P1 P5+ 2 a 0.0945(5) 0.3330(2) 0.9598(3) 1. 0 d
P2 P5+ 2 a 0.7385(5) 0.1231(2) 0.6896(3) 1. 0 d
P3 P5+ 2 a 0.5955(4) 0.4817(2) 0.9699(3) 1. 0 d
P4 P5+ 2 a 0.7566(5) 0.1925(2) 0.2965(3) 1. 0 d
P5 P5+ 2 a 0.0153(5) 0.0682(2) 0.2864(3) 1. 0 d
P6 P5+ 2 a 0.4810(5) 0.2478(2) 0.6985(3) 1. 0 d
O1 O2- 2 a 0.881(1) 0.0303(4) 0.3690(8) 1. 0 d
O2 O2- 2 a 0.630(1) 0.2846(5) 0.6212(9) 1. 0 d
O3 O2- 2 a 0.941(1) 0.3058(4) 0.0397(8) 1. 0 d
O4 O2- 2 a 0.965(1) 0.0538(5) 0.1297(9) 1. 0 d
O5 O2- 2 a 0.254(1) 0.0590(4) 0.3719(9) 1. 0 d
O6 O2- 2 a 0.324(1) 0.3123(4) 0.0517(8) 1. 0 d
O7 O2- 2 a 0.900(1) 0.1731(4) 0.6591(8) 1. 0 d
O8 O2- 2 a 0.535(1) 0.2651(4) 0.8557(9) 1. 0 d
O9 O2- 2 a 0.244(1) 0.2570(4) 0.6112(9) 1. 0 d
O10 O2- 2 a 0.596(1) 0.1433(5) 0.3278(9) 1. 0 d
O11 O2- 2 a 0.047(1) 0.2941(5) 0.8178(8) 1. 0 d
O12 O2- 2 a 0.827(1) 0.2515(4) 0.4044(8) 1. 0 d
O13 O2- 2 a 0.445(1) 0.5004(5) 0.0617(8) 1. 0 d
O14 O2- 2 a 0.826(1) 0.0926(5) 0.8410(9) 1. 0 d
O15 O2- 2 a 0.587(1) 0.4056(5) 0.9283(9) 1. 0 d
O16 O2- 2 a 0.662(1) 0.0650(5) 0.5843(9) 1. 0 d
O17 O2- 2 a 0.672(1) 0.2225(4) 0.1476(8) 1. 0 d
O18 O2- 2 a 0.525(1) 0.1646(5) 0.6867(9) 1. 0 d
O19 O2- 2 a 0.977(1) 0.1501(4) 0.2977(8) 1. 0 d
O20 O2- 2 a 0.710(1) 0.3652(5) 0.2075(9) 1. 0 d
O21 O2- 2 a 0.069(1) 0.4123(4) 0.9335(8) 1. 0 d
O22 O2- 2 a 0.934(1) 0.3671(5) 0.5632(9) 1. 0 d
O23 O2- 2 a 0.203(1) 0.4468(5) 0.220(1) 1. 0 d
O24 O2- 2 a 0.464(1) 0.0296(5) 0.1611(9) 1. 0 d
O25 O2- 2 a 0.175(1) 0.0031(4) 0.9352(8) 1. 0 d
O26 O2- 2 a 0.449(1) 0.4494(5) 0.585(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Mo5+ 5.000
P5+ 5.000
O2- -2.000
