#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1007239.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_1007239
_chemical_name_systematic          'Samarium pentaphosphate'
_chemical_formula_structural       'Sm P5 O14'
_chemical_formula_sum              'O14 P5 Sm'
_publ_section_title
;
Structure cristalline de l'ultraphosphate de Samarium Sm P5 O14
;
loop_
_publ_author_name
  'Tranqui, D'
  'Bagieu, M'
  'Durif, A'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    30
_journal_year                      1974
_journal_page_first                1751
_journal_page_last                 1755
_cell_length_a                     8.750(4)
_cell_length_b                     12.990(6)
_cell_length_c                     8.944(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90.45(1)
_cell_volume                       1016.6
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 1 21/b'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
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_type_symbol
_atom_type_oxidation_number
  Sm3+   3.000
  P5+    5.000
  O2-   -2.000
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
  Sm1   Sm3+   4 e 0.72264(7) 0.00071(4) 0.19043(6) 1.  0 d
  P1    P5+    4 e 0.31387(37) 0.00038(21) 0.24480(32) 1.  0 d
  P2    P5+    4 e 0.23104(35) 0.16449(21) 0.44990(34) 1.  0 d
  P3    P5+    4 e 0.74168(36) 0.16581(21) 0.54789(34) 1.  0 d
  P4    P5+    4 e 0.49556(36) 0.29683(21) 0.49662(37) 1.  0 d
  P5    P5+    4 e 0.99574(34) 0.32702(21) 0.49824(36) 1.  0 d
  O1    O2-    4 e 0.46726(95) 0.50347(65) 0.18754(97) 1.  0 d
  O2    O2-    4 e 0.28706(126) 0.00067(70) 0.08197(116) 1.  0 d
  O3    O2-    4 e 0.20948(116) 0.08944(66) 0.31236(107) 1.  0 d
  O4    O2-    4 e 0.77514(129) 0.11065(70) -0.59341(106) 1.  0 d
  O5    O2-    4 e 0.23152(131) 0.11432(76) 0.59477(72) 1.  0 d
  O6    O2-    4 e 0.22136(101) -0.09804(61) 0.30949(104) 1.  0 d
  O7    O2-    4 e 0.37692(129) 0.22462(83) 0.40578(113) 1.  0 d
  O8    O2-    4 e 0.09896(138) 0.24144(78) 0.41738(108) 1.  0 d
  O9    O2-    4 e 0.59682(151) 0.21226(92) 0.57422(138) 1.  0 d
  O10   O2-    4 e 0.86992(131) 0.25543(74) 0.58067(107) 1.  0 d
  O11   O2-    4 e 0.41169(128) 0.34955(62) 0.61579(111) 1.  0 d
  O12   O2-    4 e 0.08159(121) 0.38023(68) 0.61555(120) 1.  0 d
  O13   O2-    4 e 0.58608(123) 0.35272(69) 0.38173(120) 1.  0 d
  O14   O2-    4 e 0.91874(124) 0.38526(69) 0.37725(121) 1.  0 d
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
  Sm1   0.0103(2) -0.0020(2) 0.0001(1) 0.0010(2) 0.0001(2) 0.0046(2)
  P1    0.0154(12) -0.0025(11) -0.0002(10) 0.0022(11) -0.0014(12) 0.0029(10)
  P2    0.0136(12) 0.0021(8) 0.0003(9) 0.0019(10) 0.0014(9) 0.0075(12)
  P3    0.0128(11) -0.0015(8) 0.0012(9) 0.0025(10) -0.0013(9) 0.0072(12)
  P4    0.0132(11) -0.0017(10) 0.0018(10) 0.0022(10) 0.0008(9) 0.0096(8)
  P5    0.0124(11) -0.0016(7) 0.0004(8) 0.0007(10) 0.0016(9) 0.0070(11)
  O1    0.0094(26) 0.0004(27) 0.0025(28) 0.0081(32) 0.0010(28) 0.0111(35)
  O2    0.0240(47) 0.0045(32) 0.0050(31) 0.0120(41) -0.0010(33) 0.0087(37)
  O3    0.0201(41) 0.0088(28) -0.0060(33) 0.0098(34) -0.0069(29) 0.0126(40)
  O4    0.0309(49) -0.0034(32) -0.0008(32) 0.0116(37) 0.0008(30) 0.0074(41)
  O5    0.0231(50) -0.0025(35) -0.0011(24) 0.0160(43) 0.0094(33) 0.0123(44)
  O6    0.0171(34) -0.0055(25) -0.0018(31) 0.0092(30) 0.0042(28) 0.0151(39)
  O7    0.0251(48) -0.0152(41) 0.0074(35) 0.0169(49) -0.0062(36) 0.0111(44)
  O8    0.0393(56) 0.0254(40) 0.0056(34) 0.0102(45) 0.0029(33) 0.0070(38)
  O9    0.0309(58) 0.0164(45) 0.0114(46) 0.0270(58) 0.0148(47) 0.0199(55)
  O10   0.0363(54) -0.0171(35) 0.0029(33) 0.0134(38) -0.0003(33) 0.0071(38)
  O11   0.020(5) -0.0033(28) 0.0004(34) 0.0115(32) 0.0007(29) 0.0187(40)
  O12   0.0187(36) 0.0092(29) 0.0040(31) 0.0100(36) -0.0055(31) 0.0198(40)
  O13   0.0198(44) -0.0097(35) 0.0004(33) 0.0104(35) 0.0060(33) 0.0196(45)
  O14   0.0209(43) 0.0032(35) -0.0006(34) 0.0087(36) 0.0014(33) 0.0154(31)
_refine_ls_R_factor_all            0.05