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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012739.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_2012739
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  i76
_journal_page_last  i78
_publ_section_title
;
NaMn~6~(P~2~O~7~)~2~(P~3~O~10~) and KCd~6~(P~2~O~7~)~2~(P~3~O~10~)
;
loop_
_publ_author_name
  'Bennazha, J.'
  'El-Maadi, A.'
  'Boukhari, Ali'
  'Holt, Elizabeth M.'
_chemical_name_common
;
Potassium hexacadmium bis(diphosphate) triphosphate
;
_chemical_formula_moiety  'Cd6 K O24 P7'
_chemical_formula_sum  'Cd6 K O24 P7'
_chemical_formula_structural  'K Cd6 (P2 O7)2 (P3 O10)'
_chemical_formula_weight  1314.29
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_space_group_name_Hall  '-P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
  '-x, -y, -z'
  'x, -y-1/2, z'
_cell_length_a  5.4790(10)
_cell_length_b  27.112(6)
_cell_length_c  6.7690(10)
_cell_angle_alpha  90
_cell_angle_beta  107.11(2)
_cell_angle_gamma  90
_cell_volume  961.0(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  4.542
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Cd1 0.21476(7) 0.401065(14) 0.07936(5) 0.01012(15) Uani d . 1 . . Cd
  Cd2 -0.10831(7) 0.316993(14) -0.29375(6) 0.01007(15) Uani d . 1 . . Cd
  Cd3 -0.18227(7) 0.456654(15) 0.31341(5) 0.01075(15) Uani d . 1 . . Cd
  K1 0.2879(4) 0.2500 0.3631(3) 0.0266(4) Uani d S 1 . . K
  P1 -0.5288(3) 0.2500 -0.1049(3) 0.0079(3) Uani d S 1 . . P
  O11 -0.8080(10) 0.2500 -0.2252(8) 0.0098(10) Uani d S 1 . . O
  O13 -0.3447(10) 0.2500 -0.2337(8) 0.0109(10) Uani d S 1 . . O
  O14 -0.4861(7) 0.29599(15) 0.0434(6) 0.0126(7) Uani d . 1 . . O
  P2 -0.2451(2) 0.33017(5) 0.17738(19) 0.0079(3) Uani d . 1 . . P
  O21 -0.0561(7) 0.33212(16) 0.0509(6) 0.0117(7) Uani d . 1 . . O
  O22 -0.3768(8) 0.37833(15) 0.1914(6) 0.0122(7) Uani d . 1 . . O
  O23 -0.1360(9) 0.30321(16) 0.3791(6) 0.0162(8) Uani d . 1 . . O
  P3 0.6729(2) 0.60837(5) 0.39189(19) 0.0083(3) Uani d . 1 . . P
  O31 0.8494(7) 0.59582(16) 0.6056(6) 0.0121(8) Uani d . 1 . . O
  O32 0.8272(8) 0.62120(16) 0.2444(6) 0.0136(8) Uani d . 1 . . O
  O33 0.4811(9) 0.64668(19) 0.3980(7) 0.0241(10) Uani d . 1 . . O
  O34 0.5386(9) 0.55736(18) 0.3061(7) 0.0213(9) Uani d . 1 . . O
  P4 0.2908(2) 0.52490(5) 0.20808(19) 0.0080(3) Uani d . 1 . . P
  O41 0.1374(7) 0.54910(15) 0.0079(6) 0.0105(7) Uani d . 1 . . O
  O42 0.4073(7) 0.47592(15) 0.1744(6) 0.0120(7) Uani d . 1 . . O
  O43 0.1384(8) 0.52033(17) 0.3621(6) 0.0138(8) Uani d . 1 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Cd1 0.0104(2) 0.0082(2) 0.0111(2) -0.00023(13) 0.00208(14) -0.00173(12)
  Cd2 0.0113(2) 0.0075(2) 0.0108(2) -0.00068(13) 0.00228(14) -0.00017(12)
  Cd3 0.0105(2) 0.0103(2) 0.0105(2) 0.00100(13) 0.00159(15) -0.00161(13)
  K1 0.0191(9) 0.0385(13) 0.0216(9) 0.000 0.0051(7) 0.000
  P1 0.0083(7) 0.0047(8) 0.0097(7) 0.000 0.0014(6) 0.000
  O11 0.006(2) 0.008(2) 0.012(2) 0.000 -0.0036(18) 0.000
  O13 0.016(2) 0.005(2) 0.015(2) 0.000 0.010(2) 0.000
  O14 0.0119(16) 0.0060(17) 0.0192(17) -0.0026(14) 0.0035(14) -0.0054(14)
  P2 0.0100(5) 0.0038(6) 0.0092(5) 0.0000(4) 0.0018(4) -0.0004(4)
  O21 0.0129(17) 0.0133(19) 0.0101(15) -0.0027(15) 0.0052(13) -0.0016(14)
  O22 0.0131(17) 0.0036(17) 0.0196(17) 0.0016(14) 0.0041(14) -0.0027(13)
  O23 0.026(2) 0.0100(19) 0.0130(16) 0.0062(17) 0.0063(15) 0.0019(15)
  P3 0.0084(5) 0.0067(6) 0.0088(5) -0.0002(4) 0.0007(4) 0.0009(4)
  O31 0.0121(17) 0.016(2) 0.0067(14) 0.0021(14) 0.0000(13) 0.0004(13)
  O32 0.0181(18) 0.0091(19) 0.0137(16) -0.0063(15) 0.0048(15) -0.0028(14)
  O33 0.023(2) 0.026(3) 0.022(2) 0.018(2) 0.0061(17) 0.0075(19)
  O34 0.019(2) 0.014(2) 0.026(2) -0.0095(17) -0.0012(17) -0.0010(17)
  P4 0.0090(5) 0.0057(6) 0.0081(5) -0.0004(5) 0.0007(4) 0.0002(4)
  O41 0.0110(16) 0.0098(18) 0.0097(15) 0.0031(14) 0.0013(13) 0.0017(13)
  O42 0.0105(16) 0.0044(17) 0.0194(17) 0.0025(14) 0.0019(14) -0.0005(14)
  O43 0.0143(17) 0.016(2) 0.0124(16) -0.0025(15) 0.0061(14) -0.0032(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cd1 O32 3_665 2.219(4) yes
  Cd1 O22 1_655 2.228(4) yes
  Cd1 O31 3_666 2.263(4) yes
  Cd1 O41 3_565 2.286(4) yes
  Cd1 O42 . 2.291(4) yes
  Cd1 O21 . 2.359(4) yes
  Cd2 O33 3_565 2.189(5) yes
  Cd2 O23 1_554 2.207(4) yes
  Cd2 O32 3_665 2.234(4) yes
  Cd2 O21 . 2.302(4) yes
  Cd2 O13 . 2.335(3) yes
  Cd2 O11 1_655 2.403(3) yes
  Cd3 O43 3_566 2.228(4) yes
  Cd3 O42 1_455 2.229(4) yes
  Cd3 O31 3_666 2.250(4) yes
  Cd3 O41 3_565 2.265(4) yes
  Cd3 O22 . 2.410(4) yes
  Cd3 O43 . 2.416(4) yes
  K1 O23 4_565 2.763(5) no
  K1 O23 . 2.763(5) yes
  K1 O13 1_656 2.875(6) yes
  K1 O11 1_656 2.983(6) yes
  K1 O14 4_665 3.058(4) yes
  K1 O14 1_655 3.058(4) no
  K1 O21 4_565 3.261(4) no
  K1 O21 . 3.261(4) yes
  K1 O33 3_666 3.296(6) yes
  K1 O33 2_646 3.296(6) no
  P1 O11 . 1.507(5) no
  P1 O13 . 1.515(5) no
  P1 O14 . 1.575(4) no
  P1 O14 4_565 1.575(4) no
  P2 O23 . 1.508(4) no
  P2 O22 . 1.508(4) no
  P2 O21 . 1.526(4) no
  P3 O33 . 1.487(5) no
  P3 O31 . 1.523(4) no
  P3 O32 . 1.526(4) no
  P3 O34 . 1.594(5) no
  O34 P4 . 1.590(4) no
  P4 O41 . 1.517(4) no
  P4 O42 . 1.519(4) no
  P4 O43 . 1.520(4) no