#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/40/1004091.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_1004091
loop_
_publ_author_name
'Mairesse, G'
'Drache, M'
'Nowogrocki, G'
'Abraham, F'
_publ_section_title
;
Order-disorder transition in Na₃Bi(PO₄)₂
;
_journal_coden_ASTM              PHTRDP
_journal_name_full               'Phase Transition'
_journal_page_first              91
_journal_page_last               105
_journal_paper_doi               10.1080/01411599008206903
_journal_volume                  27
_journal_year                    1990
_chemical_formula_structural     'Na3 Bi (P O4)2'
_chemical_formula_sum            'Bi Na3 O8 P2'
_chemical_name_systematic        'Trisodium bismuth bis(phosphate) - $-alpha'
_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                 110.64(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.86(1)
_cell_length_b                   5.353(6)
_cell_length_c                   13.96(3)
_cell_volume                     1388.8
_refine_ls_R_factor_all          0.069
_cod_database_code               1004091
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
Bi1 Bi3+ 4 e 0.61841(2) 0.20700(5) 0.04345(3) 1. 0 d
Bi2 Bi3+ 4 e 0.12003(2) 0.19194(5) 0.07593(3) 1. 0 d
P1 P5+ 4 e 0.7082(1) 0.7775(4) 0.7126(2) 1. 0 d
P2 P5+ 4 e 0.0400(1) 0.7705(4) 0.6222(2) 1. 0 d
P3 P5+ 4 e 0.4617(1) 0.2352(4) 0.5826(2) 1. 0 d
P4 P5+ 4 e 0.2086(1) 0.7733(4) 0.4965(2) 1. 0 d
Na1 Na1+ 4 e 0.8010(2) 0.2073(7) 0.2464(3) 1. 0 d
Na2 Na1+ 4 e 0.5354(2) 0.7546(9) 0.1916(3) 1. 0 d
Na3 Na1+ 4 e 0.8631(2) 0.7452(9) 0.1691(3) 1. 0 d
Na4 Na1+ 4 e 0.9642(2) 0.2455(9) 0.1551(3) 1. 0 d
Na5 Na1+ 4 e 0.3023(2) 0.2531(9) 0.0524(3) 1. 0 d
Na6 Na1+ 4 e 0.3610(2) 0.7488(9) 0.1942(3) 1. 0 d
O1 O2- 4 e 0.6623(4) 0.6744(14) 0.7693(6) 1. 0 d
O2 O2- 4 e 0.6955(4) 0.0595(12) 0.6909(5) 1. 0 d
O3 O2- 4 e 0.6944(4) 0.6337(13) 0.6118(5) 1. 0 d
O4 O2- 4 e 0.7897(4) 0.7340(14) 0.7746(5) 1. 0 d
O5 O2- 4 e 0.0866(4) 0.5464(11) 0.6843(5) 1. 0 d
O6 O2- 4 e 0.0807(4) 0.0118(12) 0.6694(5) 1. 0 d
O7 O2- 4 e 0.0325(4) 0.7401(14) 0.5104(6) 1. 0 d
O8 O2- 4 e -0.0315(4) 0.7658(15) 0.6396(6) 1. 0 d
O9 O2- 4 e 0.5336(4) 0.2339(15) 0.6714(6) 1. 0 d
O10 O2- 4 e 0.4175(4) 0.4649(11) 0.5991(5) 1. 0 d
O11 O2- 4 e 0.4191(4) -0.0004(12) 0.5894(5) 1. 0 d
O12 O2- 4 e 0.4688(4) 0.2576(14) 0.4781(6) 1. 0 d
O13 O2- 4 e 0.1987(4) 0.6366(13) 0.5884(5) 1. 0 d
O14 O2- 4 e 0.2906(4) 0.7521(15) 0.5164(6) 1. 0 d
O15 O2- 4 e 0.1912(4) 0.0530(12) 0.4973(6) 1. 0 d
O16 O2- 4 e 0.1625(4) 0.6558(13) 0.3965(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
P5+ 5.000
Na1+ 1.000
O2- -2.000
