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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/72/1007239.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
loop_
_publ_author_name
'Tranqui, D'
'Bagieu, M'
'Durif, A'
_publ_section_title
;
Structure cristalline de l'ultraphosphate de Samarium Sm P5 O14
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1751
_journal_page_last               1755
_journal_paper_doi               10.1107/S0567740874005747
_journal_volume                  30
_journal_year                    1974
_chemical_formula_structural     'Sm P5 O14'
_chemical_formula_sum            'O14 P5 Sm'
_chemical_name_systematic        'Samarium pentaphosphate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2bc'
_symmetry_space_group_name_H-M   'P 1 1 21/b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90.45(1)
_cell_formula_units_Z            4
_cell_length_a                   8.750(4)
_cell_length_b                   12.990(6)
_cell_length_c                   8.944(4)
_cell_volume                     1016.6
_refine_ls_R_factor_all          0.05
_cod_database_code               1007239
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
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_type_symbol
_atom_type_oxidation_number
Sm3+ 3.000
P5+ 5.000
O2- -2.000
