#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001535.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_1001535
loop_
_publ_author_name
'Gueho, C'
'Borel, M M'
'Grandin, A'
'Leclaire, A'
'Raveau, B'
_publ_section_title              'Structure of Ba~0.84~Rb₃Nb₈P₅O₃₄'
_journal_coden_ASTM              ACSCEE
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              2066
_journal_page_last               2067
_journal_volume                  48
_journal_year                    1992
_chemical_formula_structural     'Ba0.84 Rb3 (Nb8 P5 O34)'
_chemical_formula_sum            'Ba0.84 Nb8 O34 P5 Rb3'
_chemical_name_systematic
;
Barium rubidium tecto-octaniobopentaphosphate (0.84/3/1)
;
_space_group_IT_number           115
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      115
_symmetry_space_group_name_Hall  'P -4 -2'
_symmetry_space_group_name_H-M   'P -4 m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.6604(8)
_cell_length_b                   10.6604(8)
_cell_length_c                   6.4434(4)
_cell_volume                     732.3
_refine_ls_R_factor_all          0.039
_cod_original_formula_sum        'Ba.84 Nb8 O34 P5 Rb3'
_cod_database_code               1001535
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,-z
-x,-y,z
y,-x,-z
-x,y,z
y,x,-z
x,-y,z
-y,-x,-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
Ba1 Ba2+ 1 c 0.5 0.5 0.5 0.84 0 d
Rb1 Rb1+ 1 d 0. 0. 0.5 1. 0 d
Rb2 Rb1+ 2 g 0. 0.5 0.2912(4) 1. 0 d
Nb1 Nb5+ 4 k 0.5 0.1804(1) 0.1991(2) 1. 0 d
Nb2 Nb5+ 4 h 0.17662(7) 0.17662(7) 0. 1. 0 d
P1 P5+ 1 f 0.5 0.5 0. 1. 0 d
P2 P5+ 4 h 0.2423(2) 0.2423(2) 0.5 1. 0 d
O1 O2- 2 g 0.5 0. 0.256(2) 1. 0 d
O2 O2- 8 l 0.3658(5) 0.1746(7) 0.025(1) 1. 0 d
O3 O2- 8 l 0.3811(7) 0.2211(8) 0.451(1) 1. 0 d
O4 O2- 4 k 0.5 0.384(1) 0.143(2) 1. 0 d
O5 O2- 4 g 0.178(1) 0. 0.032(2) 1. 0 d
O6 O2- 8 l 0.1611(6) 0.2017(6) 0.313(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Rb1+ 1.000
Nb5+ 4.790
P5+ 5.000
O2- -2.000
