#------------------------------------------------------------------------------
#$Date: 2010-12-21 16:34:56 +0200 (Tue, 21 Dec 2010) $
#$Revision: 1525 $
#$URL: svn://www.crystallography.net/cod-tools/tests/inputs/2003005.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_2003005
_journal_name_full               'Acta Crystallographica, Section B'
_journal_volume                  54
_journal_year     1998
_journal_page_first     376
_journal_page_last     383
_chemical_formula_moiety     'Ag7 P Se6'
_chemical_formula_sum     'Ag7 P Se6'
_chemical_formula_weight     1259.8
_symmetry_cell_setting     cubic
_symmetry_space_group_name_H-M     'P 21 3'
_symmetry_space_group_name_Hall     'P 2ac 2ab 3'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2-x,-y,1/2+z'
    '-x,1/2+y,1/2-z'
    '1/2+x,1/2-y,-z'
    'z,x,y'
    '1/2+z,1/2-x,-y'
    '1/2-z,-x,1/2+y'
    '-z,1/2+x,1/2-y'
    'y,z,x'
    '-y,1/2+z,1/2-x'
    '1/2+y,1/2-z,-x'
    '1/2-y,-z,1/2+x'
_cell_length_a     10.772(2)
_cell_length_b     10.772(2)
_cell_length_c     10.772(2)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     1250.1(6)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     26
_cell_measurement_theta_min     ?
_cell_measurement_theta_max     ?
_cell_measurement_temperature     293
_exptl_crystal_description     sphere
_exptl_crystal_colour     'metallic luster'
_exptl_crystal_size_max     ?
_exptl_crystal_size_mid     ?
_exptl_crystal_size_min     ?
_exptl_crystal_density_diffrn     6.691
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     2192
_exptl_absorpt_coefficient_mu     14.92
_exptl_absorpt_correction_type     spherical
_exptl_absorpt_correction_T_min      .265
_exptl_absorpt_correction_T_max      .282
_diffrn_ambient_temperature     293
_diffrn_radiation_type     'Ag K-L~2,3~'
_diffrn_radiation_wavelength      .56090
_diffrn_radiation_source     ?
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device     'Siemens P4'
_diffrn_measurement_method     '\w'
_diffrn_reflns_number     6624
_diffrn_reflns_av_R_equivalents      .036
_diffrn_reflns_av_sigmaI/netI     ?
_diffrn_reflns_theta_min     0
_diffrn_reflns_theta_max     55
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     17
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     17
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     17
_diffrn_standards_number     3
_diffrn_standards_interval_count     100
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     '<0.5'
_reflns_number_total     1554
_reflns_number_observed     2700
_reflns_observed_criterion     >3sigma(I)
_refine_ls_structure_factor_coef     F
_refine_ls_matrix_type     fullcycle
_refine_ls_R_factor_all     ?
_refine_ls_R_factor_obs      .0267
_refine_ls_wR_factor_all     ?
_refine_ls_wR_factor_obs      .0266
_refine_ls_goodness_of_fit_all     ?
_refine_ls_goodness_of_fit_obs      .76
_refine_ls_restrained_S_all     ?
_refine_ls_restrained_S_obs     ?
_refine_ls_number_reflns     1125
_refine_ls_number_parameters     68
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme     'calc w=1/[\s^2^(Fo)+(0.018Fo)^2^]'
_refine_ls_shift/esd_max     '<0.0001'
_refine_ls_shift/esd_mean     ?
_refine_diff_density_max     1.07
_refine_diff_density_min      -.91
_refine_ls_extinction_method
; Isotropic secondary extinction - Type I - Gaussian distribution (Becker
& Coppens, 1974)
;
_refine_ls_extinction_coef      .109(7)
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_occupancy
    _atom_site_type_symbol
    P  .75215(15)  .75215  .75215  .0126(3) Uani 1 P
    Se1a  .87180(6)  .87180  .87180  .01832(14) Uani 1 Se
    Se1b  .35458(6)  .37584(6)  .87278(6)  .0182(6) Uani 1 Se
    Se2  .21447(7)  .21447  .21447  .0235(2) Uani 1 Se
    Se3  .48321(7)  .48321  .48321  .0229(9) Uani 1 Se
    Ag1  .07173(14)  .8972(2)  .7276(2)  .0467(3) Uani 1 Ag
    Ag2  .0195(2)  .00967(15)  .27518(13)  .0480(3) Uani 1 Ag
    Ag3  .3488(2)  .3488  .3488  .0754(3) Uani 1 Ag
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
    P  .0126(5)  .0126  .0126  -.0009  -.0009  -.0009(6)
    Se1a  .0183(2)  .0183  .0183  -.0029  -.0029  -.0029(3)
    Se1b  .0187(3)  .0187(3)  .0171(3)  -.0025(3)  -.0018(3)  -.0026(3)
    Se2  .0235(3)  .0235  .0235  -.0008  -.0008  -.0008(3)
    Se3  .0229(3)  .0229  .0229  -.0016  -.0016  -.0016(3)
    Ag1  .0308(4)  .0623(6)  .0471(4)  .0038(4)  .0065(3)  .0030(4)
    Ag2  .0582(5)  .0570(5)  .0289(3)  -.0065(3)  .0003(4)  .0265(4)
    Ag3  .0754(6)  .0754  .0754  -.0276  -.0276  -.0276(5)
_cod_database_code 2003005
