#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006023.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_2006023
_journal_name_full  'Acta Crystallographica'
_journal_year 1997
_journal_volume 	C53
_journal_page_first 	395
_journal_page_last 	397
_publ_section_title 	
;
The Mixed Anionic Framework in the Structure of Na~2~{MnF[PO~4~]}
;
_chemical_formula_iupac 	'Na2 {Mn F [P O4]}'
_chemical_formula_sum 	'F Mn Na2 O4 P'
_chemical_formula_structural 	Na2{MnF[PO4]}
_chemical_formula_weight 	214.89
_symmetry_cell_setting 	monoclinic
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
_symmetry_space_group_name_H-M 	'P 21/n'
_cell_length_a 	13.683(3)
_cell_length_b 	5.3170(10)
_cell_length_c 	13.717(3)
_cell_angle_alpha 	90.00
_cell_angle_beta 	119.67(3)
_cell_angle_gamma 	90.00
_cell_volume 	867.1(3)
_cell_formula_units_Z 	8
_exptl_crystal_density_diffrn 	3.292
_cell_measurement_temperature 	293(2)
_refine_ls_R_factor_obs 	0.0367
_refine_ls_wR_factor_obs 	0.0972
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Mn1 1 0.10056(4) 0.27224(12) 0.67666(4) 0.00810(10)
 Mn2 1 0.32315(4) 0.22901(11) 0.39959(4) 0.00788(10)
 P1 1 0.07734(7) 0.2144(2) 0.41529(7) 0.00647(14)
 P2 1 0.41447(7) 0.7165(2) 0.57665(7) 0.00584(13)
 Na1 1 0.58666(14) 0.2383(3) 0.66650(14) 0.0130(3)
 Na2 1 0.16698(14) 0.7438(4) 0.58675(14) 0.0137(3)
 Na3 1 0.32928(13) 0.2414(3) 0.66320(13) 0.0133(3)
 Na4 1 0.16264(13) 0.7370(3) 0.32809(13) 0.0132(3)
 F1 1 0.2365(2) -0.0004(4) 0.2368(2) 0.0102(4)
 F2 1 0.2341(2) -0.0016(4) 0.7414(2) 0.0105(4)
 O1 1 0.3472(2) 0.8535(5) 0.4638(2) 0.0111(5)
 O2 1 0.1372(2) 0.2855(6) 0.5399(2) 0.0129(4)
 O3 1 -0.0350(2) 0.3534(5) 0.3510(2) 0.0108(4)
 O4 1 0.4069(2) 0.4283(5) 0.5558(2) 0.0115(5)
 O5 1 0.5385(2) 0.7981(6) 0.6348(2) 0.0119(5)
 O6 1 0.3636(2) 0.7786(6) 0.6517(2) 0.0127(4)
 O7 1 0.0552(2) -0.0739(5) 0.4037(2) 0.0116(5)
 O8 1 0.1523(2) 0.2799(6) 0.3648(2) 0.0123(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
 Mn1 O7 3_556 2.132(3)
 Mn1 O3 3_566 2.139(3)
 Mn1 F2 . 2.154(2)
 Mn1 O6 2_546 2.154(3)
 Mn1 O2 . 2.169(3)
 Mn1 F2 2_556 2.305(2)
 Mn1 Na2 . 3.122(2)
 Mn1 Na3 2_556 3.144(2)
 Mn1 Na3 . 3.229(2)
 Mn1 Na2 2_546 3.233(2)
 Mn1 Na2 1_545 3.369(2)
 Mn1 Na3 2_546 3.409(2)
 Mn2 O1 1_545 2.141(3)
 Mn2 O4 . 2.144(3)
 Mn2 O8 . 2.159(3)
 Mn2 O5 3_666 2.171(3)
 Mn2 F1 2 2.173(2)
 Mn2 F1 . 2.294(2)
 Mn2 Na1 3_656 3.102(2)
 Mn2 Na4 2_545 3.224(2)
 Mn2 Na1 4_565 3.237(2)
 Mn2 Na4 1_545 3.240(2)
 Mn2 Na4 . 3.309(2)
 Mn2 Na1 3_666 3.387(2)
 P1 O3 . 1.531(3)
 P1 O2 . 1.533(3)
 P1 O8 . 1.535(3)
 P1 O7 . 1.555(3)
 P1 Na2 1_545 3.231(2)
 P1 Na4 1_545 3.259(2)
 P1 Na2 3_566 3.337(2)
 P1 Na3 . 3.444(2)
 P1 Na4 . 3.449(2)
 P1 Na3 4_565 3.452(2)
 P2 O6 . 1.537(3)
 P2 O1 . 1.537(3)
 P2 O5 . 1.537(3)
 P2 O4 . 1.552(3)
 P2 Na3 . 3.243(2)
 P2 Na1 . 3.265(2)
 P2 Na1 3_666 3.336(2)
 P2 Na4 . 3.447(2)
 P2 Na4 4_676 3.449(2)
 P2 Na1 1_565 3.449(2)
 P2 Na3 1_565 3.454(2)
 Na1 F1 4_666 2.262(3)
 Na1 O4 . 2.383(3)
 Na1 O8 4_666 2.407(3)
 Na1 O5 1_545 2.412(3)
 Na1 O1 3_666 2.420(3)
 Na1 F1 3_656 2.457(3)
 Na1 Mn2 3_656 3.102(2)
 Na1 Na4 4_666 3.178(3)
 Na1 Mn2 4_666 3.237(2)
 Na1 P2 3_666 3.336(2)
 Na1 Mn2 3_666 3.387(2)
 Na2 F2 1_565 2.291(3)
 Na2 O6 . 2.387(3)
 Na2 O7 1_565 2.404(3)
 Na2 O3 3_566 2.405(3)
 Na2 F2 2_556 2.435(3)
 Na2 O2 . 2.502(4)
 Na2 O2 1_565 2.935(4)
 Na2 P1 1_565 3.231(2)
 Na2 Mn1 2_556 3.233(2)
 Na2 Na3 1_565 3.275(3)
 Na2 Na3 . 3.296(3)
 Na3 O2 . 2.328(3)
 Na3 F2 2_556 2.335(3)
 Na3 O3 4_666 2.367(3)
 Na3 O4 . 2.416(3)
 Na3 F2 . 2.429(3)
 Na3 O6 1_545 2.525(4)
 Na3 O6 . 2.911(4)
 Na3 Mn1 2_546 3.144(2)
 Na3 Na2 1_545 3.275(3)
 Na4 O5 4_575 2.343(3)
 Na4 F1 2 2.346(3)
 Na4 O1 . 2.360(3)
 Na4 O7 1_565 2.400(3)
 Na4 F1 1_565 2.407(3)
 Na4 O8 . 2.500(4)
 Na4 O8 1_565 2.946(4)
 Na4 Na1 4_565 3.178(3)
 Na4 Mn2 2 3.224(2)
 Na4 Mn2 1_565 3.240(2)
 Na4 P1 1_565 3.259(2)
 F1 Mn2 2_545 2.173(2)
 F1 Na1 4_565 2.262(3)
 F1 Na4 2_545 2.346(3)
 F1 Na4 1_545 2.407(3)
 F1 Na1 3_656 2.457(3)
 F2 Na2 1_545 2.291(3)
 F2 Mn1 2_546 2.305(2)
 F2 Na3 2_546 2.335(3)
 F2 Na2 2_546 2.435(3)
 O1 Mn2 1_565 2.141(3)
 O1 Na1 3_666 2.420(3)
 O2 Na2 1_545 2.935(4)
 O3 Mn1 3_566 2.139(3)
 O3 Na3 4_565 2.367(3)
 O3 Na2 3_566 2.405(3)
 O5 Mn2 3_666 2.171(3)
 O5 Na4 4_676 2.343(3)
 O5 Na1 1_565 2.412(3)
 O6 Mn1 2_556 2.154(3)
 O6 Na3 1_565 2.525(4)
 O7 Mn1 3_556 2.132(3)
 O7 Na4 1_545 2.400(3)
 O7 Na2 1_545 2.404(3)
 O8 Na1 4_565 2.407(3)
 O8 Na4 1_545 2.946(4)
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
 Mn1 0.0076(2) 0.0005(2) 0.0035(2) 0.0088(2) 0.0003(2) 0.0076(2)
 Mn2 0.0077(2) -0.0003(2) 0.0036(2) 0.0081(2) -0.0002(2) 0.0076(2)
 P1 0.0057(3) 0.0006(3) 0.0028(3) 0.0081(3) -0.0001(3) 0.0057(3)
 P2 0.0056(3) 0.0002(3) 0.0023(3) 0.0060(3) -0.0003(3) 0.0054(3)
 Na1 0.0112(6) -0.0008(6) 0.0049(5) 0.0142(8) -0.0017(6) 0.0125(6)
 Na2 0.0118(6) -0.0015(6) 0.0053(5) 0.0169(9) -0.0006(6) 0.0117(6)
 Na3 0.0116(6) 0.0019(6) 0.0060(6) 0.0168(8) 0.0022(6) 0.0117(6)
 Na4 0.0123(7) 0.0009(6) 0.0056(6) 0.0152(8) -0.0011(6) 0.0116(6)
 F1 0.0103(10) -0.0006(7) 0.0049(9) 0.0087(9) -0.0011(7) 0.0112(11)
 F2 0.0104(11) 0.0024(7) 0.0043(9) 0.0096(10) 0.0007(7) 0.0105(9)
 O1 0.0112(11) 0.0013(8) 0.0015(9) 0.0105(10) 0.0024(8) 0.0074(10)
 O2 0.0118(10) -0.0019(10) 0.0045(8) 0.0198(12) -0.0029(10) 0.0070(9)
 O3 0.0073(10) 0.0023(8) 0.0023(9) 0.0110(11) 0.0018(8) 0.0112(11)
 O4 0.0145(11) -0.0006(9) 0.0046(9) 0.0073(10) -0.0001(8) 0.0106(11)
 O5 0.0059(9) -0.0024(9) 0.0035(8) 0.0163(12) -0.0027(9) 0.0122(10)
 O6 0.0110(9) -0.0008(10) 0.0065(8) 0.0198(12) -0.0025(10) 0.0092(9)
 O7 0.0106(10) -0.0005(8) 0.0047(9) 0.0062(10) -0.0004(9) 0.0157(12)
 O8 0.0088(9) -0.0012(10) 0.0061(8) 0.0197(12) 0.0019(10) 0.0103(9)