#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/13/1001391.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_1001391
loop_
_publ_author_name
'Riou, D'
'Leclaire, A'
'Grandin, A'
'Raveau, B'
_publ_section_title
;
Structure of a diphosphate of trivalent molybdenum Rb Mo P₂ O₇
;
_journal_coden_ASTM              ACSCEE
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              989
_journal_page_last               991
_journal_volume                  45
_journal_year                    1989
_chemical_formula_structural     'Rb Mo (P2 O7)'
_chemical_formula_sum            'Mo O7 P2 Rb'
_chemical_name_systematic        'Rubidium molybdenum(III) diphosphate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.8320(69)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5237(6)
_cell_length_b                   10.3537(8)
_cell_length_c                   8.3998(8)
_cell_volume                     629.5
_refine_ls_R_factor_all          0.039
_cod_database_code               1001391
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
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
Mo1 Mo3+ 4 e 0.23554(4) 0.60004(3) 0.75928(4) 1. 0 d
Rb1 Rb1+ 4 e 0.18674(6) 0.31780(5) 0.05344(6) 1. 0 d
P1 P5+ 4 e 0.4375(1) 0.6358(1) 0.1904(1) 1. 0 d
P2 P5+ 4 e 0.1309(1) 0.9015(1) 0.8272(1) 1. 0 d
O1 O2- 4 e 0.3325(4) 0.5645(3) 0.3102(4) 1. 0 d
O2 O2- 4 e 0.0810(4) 0.7326(3) 0.2546(4) 1. 0 d
O3 O2- 4 e 0.6312(4) 0.5796(3) 0.2361(4) 1. 0 d
O4 O2- 4 e 0.1378(4) 0.5914(3) 0.5050(4) 1. 0 d
O5 O2- 4 e 0.3242(5) 0.6047(4) 0.0182(4) 1. 0 d
O6 O2- 4 e 0.0017(4) 0.4996(3) 0.2222(4) 1. 0 d
O7 O2- 4 e 0.4491(4) 0.7786(3) 0.2350(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Mo3+ 3.000
Rb1+ 1.000
P5+ 5.000
O2- -2.000
