#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007228.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_1007228
loop_
_publ_author_name
'Prisset, J - L'
'Averbuch-Pouchot, M - T'
'Durif, A'
_publ_section_title
;
The Pb (P O3)2-Rb (P O3) phase-equilibrium crystal structure of Pb Rb
(P O3)3
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              37
_journal_page_last               46
_journal_volume                  31
_journal_year                    1994
_chemical_formula_structural     'Pb Rb (P O3)3'
_chemical_formula_sum            'O9 P3 Pb Rb'
_chemical_name_systematic        'Lead rubidium catena-tris(phosphate(V))'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.85(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.05(3)
_cell_length_b                   17.09(4)
_cell_length_c                   7.228(3)
_cell_volume                     1685.1
_refine_ls_R_factor_all          0.043
_cod_database_code               1007228
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-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
Pb1 Pb2+ 4 e 0.38053(6) 0.07070(5) 0.0862(1) 1. 0 d
Pb2 Pb2+ 4 e 0.86990(6) 0.07549(5) 0.0391(1) 1. 0 d
Rb1 Rb1+ 4 e -0.0010(2) 0.1732(1) 0.6520(3) 1. 0 d
Rb2 Rb1+ 4 e 0.4496(2) 0.8389(1) 0.3299(3) 1. 0 d
P1 P5+ 4 e 0.8598(4) 0.6355(3) 0.3397(8) 1. 0 d
P2 P5+ 4 e 0.1368(4) 0.4914(3) 0.9137(8) 1. 0 d
P3 P5+ 4 e 0.6477(4) 0.4891(3) -0.0125(9) 1. 0 d
P4 P5+ 4 e 0.3597(4) 0.6250(3) 0.3149(8) 1. 0 d
P5 P5+ 4 e 0.8107(4) 0.2771(3) 0.8724(8) 1. 0 d
P6 P5+ 4 e 0.1972(4) 0.7523(3) 0.7325(8) 1. 0 d
O1 O2- 4 e 0.154(1) 0.4005(9) 0.867(2) 1. 0 d
O2 O2- 4 e 0.305(1) 0.9128(8) 0.952(2) 1. 0 d
O3 O2- 4 e 0.538(1) 0.1518(9) 0.074(2) 1. 0 d
O4 O2- 4 e 0.239(1) 0.5309(8) 0.914(3) 1. 0 d
O5 O2- 4 e 0.063(1) 0.525(1) 0.744(2) 1. 0 d
O6 O2- 4 e 0.882(1) 0.508(1) 0.893(2) 1. 0 d
O7 O2- 4 e 0.882(1) 0.9041(9) 0.618(2) 1. 0 d
O8 O2- 4 e 0.903(1) -0.010(1) 0.355(2) 1. 0 d
O9 O2- 4 e 0.365(1) 0.4471(9) 0.154(2) 1. 0 d
O10 O2- 4 e 0.798(1) 0.7979(8) 0.738(2) 1. 0 d
O11 O2- 4 e 0.203(1) 0.070(1) 0.110(2) 1. 0 d
O12 O2- 4 e 0.045(1) 0.153(1) 0.066(3) 1. 0 d
O13 O2- 4 e 0.692(1) 0.8000(9) 0.413(2) 1. 0 d
O14 O2- 4 e 0.616(1) 0.832(1) 0.671(2) 1. 0 d
O15 O2- 4 e 0.821(1) 0.1915(9) 0.854(2) 1. 0 d
O16 O2- 4 e 0.810(1) 0.7201(9) 0.290(3) 1. 0 d
O17 O2- 4 e 0.687(1) 0.802(1) 0.072(2) 1. 0 d
O18 O2- 4 e 0.132(1) 0.8213(9) 0.720(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Pb2+ 2.000
Rb1+ 1.000
P5+ 5.000
O2- -2.000
