#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003004.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_2003004
_journal_name_full               'Acta Crystallographica, Section B'
_journal_volume                  54
_journal_year     1998
_journal_page_first     365
_journal_page_last     375
loop_
    _publ_author_name
    ' '
_chemical_formula_sum     'P4 W24 O80 '
_chemical_formula_weight     5816.2
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_space_group_name_Hall     'P 2ac 2ab'
_cell_length_a     5.3120(10)
_cell_length_b     6.5557(8)
_cell_length_c     42.196(8)
_cell_angle_alpha     90.0
_cell_angle_beta     90.0
_cell_angle_gamma     90.0
_cell_volume     1469.5(8)
_cell_formula_units_Z     1
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     18
_cell_measurement_theta_max     24
_cell_measurement_temperature     295
_exptl_crystal_description     'platelet delimited by (010), (110) and (001)'
_exptl_crystal_colour     'dark blue'
_exptl_crystal_size_max      .125
_exptl_crystal_size_mid      .069
_exptl_crystal_size_min      .003
_exptl_crystal_density_diffrn     6.572(4)
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     2480
_exptl_absorpt_coefficient_mu     48.184
_exptl_absorpt_correction_type     Gaussian
_exptl_absorpt_correction_T_min      .2509
_exptl_absorpt_correction_T_max      .8680
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_measurement_device     'CAD-4'
_diffrn_measurement_method     '\w-\q/2'
_diffrn_reflns_number     6858
_diffrn_reflns_av_R_equivalents     ?
_diffrn_reflns_theta_max     45
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -82
_diffrn_reflns_limit_l_max     0
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     60
_diffrn_standards_decay_%     7
_reflns_number_total     6858
_reflns_number_observed     1202
_reflns_observed_criterion     'I>3\s(I)'
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_obs      .0284
_refine_ls_wR_factor_obs      .0272
_refine_ls_goodness_of_fit_obs     1.80
_refine_ls_number_reflns     1202
_refine_ls_number_parameters     140
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme
;w = 1/\s^2^(F~o~)
;
_refine_ls_shift/esd_max      .0007
_refine_diff_density_max     2.81
_refine_diff_density_min     -1.84
_refine_ls_extinction_method
                          'isotropic secondary type II (Becker & Coppens, 1974)'
_refine_ls_extinction_coef      .49(6)
_atom_type_scat_source
;Maslen, Fox & O'Keefe (1992) and Creagh & McAuley (1992)
;
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    W(1)  .2431(7)  .4272(2)  .69885(3)
    W(2)  .2510(10)
                   .0996(2)  .62523(3)
    W(3)  .2526(8)  .7578(2)  .55324(3)
    W(4)  .2622(6)  .4137(3)  .48215(3)
    W(5)  .7626(7)  .4299(2)  .58941(3)
    W(6)  .7592(6)  .7693(2)  .66258(3)
    P  .762(3)  .1144(8)  .72430(10)
    O(1)  .730(10)
                  .058(3)  .7590(5)
    O(2)  .547(7)  .263(5)  .7170(8)
    O(3)  .025(5)  .211(4)  .7193(7)
    O(4)  -.022(5)  .566(4)  .6888(6)
    O(5)  .477(5)  .609(4)  .6837(6)
    O(6)  .260(10)
                  .258(3)  .6649(5)
    O(7)  .537(6)  .946(4)  .6466(7)
    O(8) 1.038(6)  .902(5)  .6487(7)
    O(9)  .469(6)  .269(4)  .6064(6)
    O(10)  -.036(5)  .244(3)  .6166(5)
    O(11)  .269(8)  -.066(3)  .5920(4)
    O(12)  .547(6)  .626(4)  .5735(7)
    O(13) 1.043(6)  .564(4)  .5744(6)
    O(14)  .475(6)  .935(4)  .5321(5)
    O(15)  -.037(5)  .898(4)  .5412(5)
    O(16)  .233(6)  .591(3)  .5181(4)
    O(17)  .542(5)  .281(3)  .4988(6)
    O(18)  .772(7)  .256(4)  .5556(6)
    O(19)  .778(7)  .582(4)  .6302(5)
    O(20)  .726(7)  -.086(3)  .7044(5)
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
    W(1)  .0084(4)  .0081(2)  .005773(5)  .0055(8)  -.00430(10)
                                                               -.00256(3)
    W(2)  .0092(5)  .0075(2)  .007036(5)  .0045(9)  -.00560(10)
                                                               -.00156(3)
    W(3)  .0110(5)  .0099(2)  .008389(5)  -.0020(10)
                                                    .0042(2)  -.00233(2)
    W(4)  .0051(5)  .0115(2)  .008840(5)  .0011(6)  -.00503(9)  -.00196(3)
    W(5)  .0099(7)  .0088(2)  .007397(6)  -.0026(6)  .00597(9)  -.00101(3)
    W(6)  .0093(6)  .0066(2)  .006494(5)  -.0027(7)  .00190(10)
                                                               -.00130(3)