#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200259.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_2200259
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  i30
_journal_page_last  i31
_publ_section_title
;
SrNi~3~(P~2~O~7~)~2~
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Bolte, Michael'
_chemical_formula_moiety  'Sr Ni3 (P2 O7)2'
_chemical_formula_sum  'Ni3 O14 P4 Sr'
_chemical_formula_structural  'Sr Ni3 (P2 O7)2'
_chemical_formula_iupac  'Sr Ni3 (P2 O7)2'
_chemical_formula_weight  611.63
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  7.4116(4)
_cell_length_b  7.6542(3)
_cell_length_c  9.4486(6)
_cell_angle_alpha  90.00
_cell_angle_beta  112.194(5)
_cell_angle_gamma  90.00
_cell_volume  496.30(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  4.093
_diffrn_ambient_temperature  173(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
  Sr1  .5000 1.0000  .0000  .01074(7) Uani d S 1 . . Sr
  Ni1  .18424(3)  .62596(3)  .02578(2)  .00958(7) Uani d . 1 . . Ni
  Ni2  .0000 1.0000  .0000  .00934(7) Uani d S 1 . . Ni
  P1  .60256(6)  .44098(5)  .20097(4)  .00920(8) Uani d . 1 . . P
  P2  .88811(6)  .70400(5)  .19372(4)  .00911(8) Uani d . 1 . . P
  O1  .39757(18)  .47873(17)  .19242(14)  .0113(2) Uani d . 1 . . O
  O2  .62427(18)  .31912(17)  .08281(14)  .01178(19) Uani d . 1 . . O
  O3  .73161(18)  .38239(16)  .36484(14)  .01116(19) Uani d . 1 . . O
  O4  .67992(17)  .62943(16)  .17742(14)  .0112(2) Uani d . 1 . . O
  O5  .97336(18)  .57480(16)  .11291(14)  .01094(19) Uani d . 1 . . O
  O6  .99820(18)  .71065(16)  .36620(13)  .01111(19) Uani d . 1 . . O
  O7  .84443(18)  .87709(16)  .11085(14)  .0112(2) 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
  Sr1  .01043(10)  .01129(10)  .01150(10)  -.00001(6)  .00528(7)  .00012(6)
  Ni1  .00949(10)  .00950(10)  .01023(10)  .00014(6)  .00425(7)  .00016(6)
  Ni2  .00950(13)  .00890(13)  .01007(12)  .00003(8)  .00420(10)  .00001(8)
  P1  .00881(16)  .00958(16)  .00973(16)  -.00004(12)  .00408(12)  .00005(12)
  P2  .00937(15)  .00872(15)  .00969(15)  -.00011(12)  .00413(12)  .00005(12)
  O1  .0095(4)  .0126(5)  .0128(5)  .0006(4)  .0051(4)  .0010(4)
  O2  .0124(5)  .0120(5)  .0119(4)  -.0005(4)  .0055(4)  -.0019(4)
  O3  .0108(4)  .0118(5)  .0101(4)  .0001(4)  .0031(4)  .0006(3)
  O4  .0092(4)  .0106(5)  .0138(5)  -.0014(4)  .0046(4)  .0005(4)
  O5  .0118(5)  .0103(4)  .0120(4)  .0001(4)  .0059(4)  -.0009(4)
  O6  .0125(5)  .0103(5)  .0098(4)  -.0007(4)  .0033(4)  -.0004(3)
  O7  .0116(5)  .0104(5)  .0125(4)  .0004(4)  .0055(4)  .0013(4)
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
  Sr1 O7 . 2.5453(12) y
  Sr1 O7 3_675 2.5453(12) ?
  Sr1 O2 1_565 2.6234(13) y
  Sr1 O2 3_665 2.6234(13) ?
  Sr1 O3 2_655 2.6541(13) y
  Sr1 O3 4_575 2.6541(13) ?
  Sr1 O1 4_575 2.7169(13) y
  Sr1 O1 2_655 2.7169(13) ?
  Sr1 P1 4_575 3.2229(4) ?
  Sr1 P1 2_655 3.2229(4) ?
  Sr1 O4 3_675 3.3083(12) ?
  Sr1 O4 . 3.3083(12) ?
  Ni1 O6 4_475 2.0415(12) y
  Ni1 O5 1_455 2.0606(12) y
  Ni1 O5 3_665 2.0704(12) ?
  Ni1 O2 3_665 2.0841(12) y
  Ni1 O1 . 2.0901(13) y
  Ni1 O3 2_655 2.1961(12) y
  Ni2 O6 2_655 2.0458(12) y
  Ni2 O6 4_475 2.0458(12) ?
  Ni2 O7 3_675 2.0552(12) y
  Ni2 O7 1_455 2.0552(12) ?
  Ni2 O3 2_655 2.1163(12) y
  Ni2 O3 4_475 2.1164(12) ?
  Ni2 Sr1 1_455 3.7058(2) ?
  P1 O2 . 1.5094(13) ?
  P1 O1 . 1.5184(13) ?
  P1 O3 . 1.5474(13) ?
  P1 O4 . 1.5985(13) ?
  P1 Sr1 2_645 3.2230(4) ?
  P2 O7 . 1.5105(13) ?
  P2 O6 . 1.5231(12) ?
  P2 O5 . 1.5247(13) ?
  P2 O4 . 1.5971(13) ?
  O1 Sr1 2_645 2.7169(13) ?
  O2 Ni1 3_665 2.0841(12) ?
  O2 Sr1 1_545 2.6234(13) ?
  O3 Ni2 2_645 2.1164(12) ?
  O3 Ni1 2_645 2.1961(12) ?
  O3 Sr1 2_645 2.6541(13) ?
  O5 Ni1 1_655 2.0606(12) ?
  O5 Ni1 3_665 2.0704(12) ?
  O6 Ni1 4_676 2.0416(12) ?
  O6 Ni2 2_645 2.0458(12) ?
  O7 Ni2 1_655 2.0552(12) ?
_cod_database_code 2200259