#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/00/18/1001862.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_1001862
loop_
_publ_author_name
'Costentin, G'
'Borel, M M'
'Grandin, A'
'Leclaire, A'
'Raveau, B'
_publ_section_title
;
A large family of niobium phosphates with the Ca0.5 Cs2 Nb6 P3 O24
structure
;
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              301
_journal_page_last               307
_journal_paper_doi               10.1016/0025-5408(91)90025-H
_journal_volume                  26
_journal_year                    1991
_chemical_formula_structural     'Na Rb2 (Nb6 P3 O24)'
_chemical_formula_sum            'Na Nb6 O24 P3 Rb2'
_chemical_name_systematic
;
Sodium dirubidium tecto-hexaniobotriphosphate(V)
;
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   13.3518(5)
_cell_length_b                   13.3518(5)
_cell_length_c                   10.3415(5)
_cell_volume                     1596.6
_refine_ls_R_factor_all          0.048
_cod_original_sg_symbol_H-M      'R 3 2 H'
_cod_database_code               1001862
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,-z
x-y,-y,-z
-x,y-x,-z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3+y,2/3+x,2/3-z
2/3+y,1/3+x,1/3-z
1/3+x-y,2/3-y,2/3-z
2/3+x-y,1/3-y,1/3-z
1/3-x,2/3-x+y,2/3-z
2/3-x,1/3-x+y,1/3-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+ 18 f 0.3607(5) 0.3332(6) 0.2274(9) 0.333 0 d
Na1 Na1+ 3 a 0. 0. 0. 1. 0 d
Nb1 Nb5+ 18 f 0.52159(6) 0.16187(6) 0.01413(8) 1. 0 d
P1 P5+ 9 d 0.2296(3) 0. 0. 1. 0 d
O1 O2- 18 f 0.1462(6) 0.9754(6) 0.1153(7) 1. 0 d
O2 O2- 9 e 0.1528(9) 0. 0.5 1. 0 d
O3 O2- 18 f 0.3450(6) 0.1071(6) 0.0274(8) 1. 0 d
O4 O2- 9 d 0.4748(9) 0. 0. 1. 0 d
O5 O2- 18 f 0.6782(6) 0.2182(6) 0.0316(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Rb1+ 1.000
Na1+ 1.000
Nb5+ 5.000
P5+ 5.000
O2- -2.000
