#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/80/2008017.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_2008017
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_publ_section_title
;
A New Refinement of \a-Sr~2~P~2~O~7~
;
loop_
_publ_author_name
  'Jacques Barbier'
  'Jean-Philippe Echard'
_chemical_name_common  '\a strontium diphosphate'
_chemical_formula_moiety  'O7 P2 Sr2'
_chemical_formula_sum  'O7 P2 Sr2'
_chemical_formula_structural  'O7 P2 Sr2'
_chemical_formula_iupac  'Sr2 P2 O7'
_chemical_formula_weight  349.18
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z'
  'x+1/2, -y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z'
  '-x-1/2, y-1/2, z-1/2'
_cell_length_a  8.9459(2)
_cell_length_b  5.4133(2)
_cell_length_c  13.2114(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  639.79(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  299(2)
_exptl_crystal_density_diffrn  3.625
_diffrn_ambient_temperature  299(2)
_refine_ls_R_factor_obs  0.0206
_refine_ls_wR_factor_obs  0.0458
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Sr1 0.17205(2) 0.2500 0.73964(2) 0.01047(6) Uani d S 1 . Sr
  Sr2 0.12579(2) 0.2500 0.413215(14) 0.01040(6) Uani d S 1 . Sr
  P1 -0.03265(6) -0.2500 0.81789(4) 0.00921(10) Uani d S 1 . P
  P2 -0.27636(6) -0.2500 0.96459(4) 0.00905(10) Uani d S 1 . P
  O1 -0.1051(2) -0.2500 0.92982(12) 0.0136(3) Uani d S 1 . O
  O2 -0.08389(13) -0.0185(2) 0.76248(8) 0.0139(2) Uani d . 1 . O
  O3 -0.35377(13) -0.0195(2) 0.92370(8) 0.0138(2) Uani d . 1 . O
  O4 -0.2745(2) -0.2500 1.07935(11) 0.0157(3) Uani d S 1 . O
  O5 0.1341(2) -0.2500 0.83395(13) 0.0224(4) Uani d S 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 0.01019(10) 0.01109(10) 0.01014(9) 0.000 -0.00068(6) 0.000
  Sr2 0.00930(10) 0.01269(10) 0.00921(9) 0.000 0.00068(6) 0.000
  P1 0.0072(2) 0.0111(2) 0.0094(2) 0.000 0.0001(2) 0.000
  P2 0.0096(2) 0.0098(2) 0.0078(2) 0.000 0.0006(2) 0.000
  O1 0.0099(7) 0.0212(9) 0.0095(6) 0.000 0.0016(5) 0.000
  O2 0.0175(6) 0.0108(5) 0.0135(5) 0.0015(4) 0.0013(4) 0.0018(4)
  O3 0.0148(5) 0.0117(5) 0.0149(5) 0.0026(4) 0.0000(4) 0.0013(4)
  O4 0.0172(8) 0.0229(8) 0.0072(7) 0.000 0.0011(6) 0.000
  O5 0.0067(7) 0.0422(10) 0.0184(8) 0.000 -0.0007(6) 0.000
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 O4 5_557 2.561(2) ?
  Sr1 O3 6_657 2.6149(11) ?
  Sr1 O3 4_556 2.6149(11) ?
  Sr1 O2 4_556 2.6232(12) ?
  Sr1 O2 6_657 2.6232(12) ?
  Sr1 O2 . 2.7289(12) ?
  Sr1 O2 7_565 2.7289(12) ?
  Sr1 O5 1_565 2.9990(8) ?
  Sr1 O5 . 2.9990(8) ?
  Sr1 P1 . 3.4276(4) ?
  Sr1 P1 1_565 3.4276(4) ?
  Sr1 Sr2 2_565 3.9819(2) ?
  Sr2 O5 2_554 2.390(2) ?
  Sr2 O3 4_556 2.6083(11) ?
  Sr2 O3 6_657 2.6083(11) ?
  Sr2 O2 5_556 2.6642(11) ?
  Sr2 O2 3_556 2.6642(11) ?
  Sr2 O3 2_454 2.7383(12) ?
  Sr2 O3 8_565 2.7383(12) ?
  Sr2 O4 6_667 2.8515(6) ?
  Sr2 O4 6_657 2.8515(6) ?
  Sr2 P1 5_556 3.1649(6) ?
  Sr2 P2 2_454 3.1988(6) ?
  Sr2 P2 6_667 3.2709(3) ?
  P1 O5 . 1.506(2) ?
  P1 O2 7 1.5219(11) ?
  P1 O2 . 1.5219(11) ?
  P1 O1 . 1.615(2) ?
  P1 Sr2 5_556 3.1649(6) ?
  P1 Sr1 1_545 3.4276(4) ?
  P2 O4 . 1.516(2) ?
  P2 O3 7 1.5260(12) ?
  P2 O3 . 1.5260(12) ?
  P2 O1 . 1.599(2) ?
  P2 Sr2 2_455 3.1988(6) ?
  P2 Sr2 6_557 3.2709(3) ?
  P2 Sr2 6_547 3.2709(3) ?
  O2 Sr1 6_557 2.6232(12) ?
  O2 Sr2 5_556 2.6642(11) ?
  O3 Sr2 6_557 2.6083(11) ?
  O3 Sr1 6_557 2.6149(11) ?
  O3 Sr2 2_455 2.7383(12) ?
  O4 Sr1 5_557 2.561(2) ?
  O4 Sr2 6_547 2.8515(6) ?
  O4 Sr2 6_557 2.8515(6) ?
  O5 Sr2 2 2.390(2) ?
  O5 Sr1 1_545 2.9990(8) ?
_cod_database_code 2008017