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#$Date: 2022-11-09 14:25:38 +0100 (Wed 09 de Nov de 2022) $
#$Revision: 279152 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/00/1000081.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_1000081
loop_
_publ_author_name
'Amoros, P'
'Beltran-Porter, D'
'Le Bail, A'
'Ferey, G'
'Villeneuve, G'
_publ_section_title
;
Crystal structure of A(VO₂)(HPO₄)(A=NH₄⁺,K⁺, Rb⁺) solved
from X-ray powder diffraction
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              599
_journal_page_last               607
_journal_volume                  25
_journal_year                    1988
_chemical_formula_structural     'Rb (V O2) (H P O4)'
_chemical_formula_sum            'H O6 P Rb V'
_chemical_name_systematic        'Rubidium dioxovanadium hydrogenphosphate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.8182(8)
_cell_length_b                   9.291(1)
_cell_length_c                   17.631(2)
_cell_volume                     1116.9
_refine_ls_R_factor_all          0.045
_cod_database_code               1000081
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,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
Rb1 Rb1+ 8 b 0.2733(4) 0.8128(2) 0.1001(1) 1. 0 d
V1 V5+ 8 b 0.013(1) 0.9528(5) 0.7581(3) 1. 0 d
P1 P5+ 8 b 0.802(1) 0.8926(7) 0.5977(5) 1. 0 d
O1 O2- 8 b 0.852(2) 0.756(1) 0.5610(7) 1. 0 d
O2 O2- 8 b 0.754(2) 0.013(1) 0.5387(6) 1. 0 d
O3 O2- 8 b 0.105(2) 0.888(1) 0.8539(8) 1. 0 d
O4 O2- 8 b 0.482(2) 0.946(1) 0.8480(7) 1. 0 d
O5 O2- 8 b .000(3) 0.879(1) 0.2380(9) 1. 0 d
O6 O2- 8 b 0.204(3) 0.096(1) 0.2260(7) 1. 0 d
. . . . . . . . 1 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
V5+ 5.000
P5+ 5.000
O2- -2.000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-11-09T15:24:00+02:00
;
 Replaced a dummy hydrogen atom with a generic dummy atom that has a single
 attached hydrogen atom.
;
