#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003006.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_2003006
_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
_chemical_melting_point     ?
_symmetry_cell_setting     cubic
_space_group_IT_number           215
_symmetry_space_group_name_Hall  'P -4 2 3'
_symmetry_space_group_name_H-M   'P -4 3 m'
_[local]_cod_cif_authors_sg_H-M  'F -4 3 m'
_[local]_cod_cif_authors_sg_Hall 'F -4 2 3'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,z'
    '-x,y,-z'
    'x,-y,-z'
    'z,x,y'
    'z,-x,-y'
    '-z,-x,y'
    '-z,x,-y'
    'y,z,x'
    '-y,z,-x'
    'y,-z,-x'
    '-y,-z,x'
    'y,x,z'
    '-y,-x,z'
    'y,-x,-z'
    '-y,x,-z'
    'x,z,y'
    '-x,z,-y'
    '-x,-z,y'
    'x,-z,-y'
    'z,y,x'
    'z,-y,-x'
    '-z,y,-x'
    '-z,-y,x'
_cell_length_a     10.838(3)
_cell_length_b     10.838(3)
_cell_length_c     10.838(3)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     1273.1(12)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     26
_cell_measurement_theta_min     ?
_cell_measurement_theta_max     ?
_cell_measurement_temperature     473
_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     6.569
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     2192
_exptl_absorpt_coefficient_mu     14.65
_exptl_absorpt_correction_type     spherical
_exptl_absorpt_correction_T_min      .271
_exptl_absorpt_correction_T_max      .285
_diffrn_ambient_temperature     473
_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     2513
_diffrn_reflns_av_R_equivalents      .056
_diffrn_reflns_av_sigmaI/netI     ?
_diffrn_reflns_theta_min     0
_diffrn_reflns_theta_max     50
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     18
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     18
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     3
_diffrn_standards_interval_count     100
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     '<1'
_reflns_number_total     248
_reflns_number_observed     1116
_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      .0326
_refine_ls_wR_factor_all     ?
_refine_ls_wR_factor_obs      .0372
_refine_ls_goodness_of_fit_all     ?
_refine_ls_goodness_of_fit_obs     1.40
_refine_ls_restrained_S_all     ?
_refine_ls_restrained_S_obs     ?
_refine_ls_number_reflns     192
_refine_ls_number_parameters     33
_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      .67
_refine_diff_density_min      -.74
_refine_ls_extinction_method
; Isotropic secondary extinction - Type I - Gaussian distribution (Becker
& Coppens, 1974)
;
_refine_ls_extinction_coef      .22(3)
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  .75  .75  .75  .0288(9) Uani 1 P
    Se1  .86842(8)  .86842  .86842  .0468(3) Uani 1 Se
    Se2  .2298(4)  .2298  .2298  .060(2) Uani  .25 Se
    Se3  .5  .5  .5  .0760(10) Uani 1 Se
    Ag1  .0964(13)  .0964  .266(2)  .212(8) Uani  .25(2) Ag
    Ag2  .0308(13)  .0308  .2703(9)  .123(7) Uani  .261(13) Ag
    Ag3  .370(2)  .370  .370  .29(4) Uani  .22 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  .0288(15)  .0288  .0288 0 0 0
    Se1  .0468(6)  .0468  .0468  -.0088  -.0088  -.0088(5)
    Se2  .060(4)  .060  .060  -.013  -.013  -.013(2)
    Se3  .076(2)  .076  .076 0 0 0
    Ag1  .228(13)  .228  .180(14)  -.017  -.017(7)  -.07(2)
    Ag2  .15(2)  .15  .070(3)  -.030  -.030(6)  .09(2)
    Ag3  .29(7)  .29  .29  -.12  -.12  -.12(4)
_cod_database_code 2003006