#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003005.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003005
loop_
_publ_author_name
'Evain, M.'
'Gaudin, E.'
'Boucher, F.'
'Petricek, V.'
'Taulelle, F.'
_publ_section_title
;
 Structures and Phase Transitions of the <i>A</i>~7~PSe~6~ (<i>A</i> =
 Ag, Cu) Argyrodite-Type Ionic Conductors. I. Ag~7~PSe~6~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              376
_journal_page_last               383
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'Ag7 P Se6'
_chemical_formula_sum            'Ag7 P Se6'
_chemical_formula_weight         1259.8
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.772(2)
_cell_length_b                   10.772(2)
_cell_length_c                   10.772(2)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293
_cell_volume                     1249.9(4)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Ag K-L~2,3~'
_diffrn_radiation_wavelength     0.56090
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6624
_diffrn_reflns_theta_max         55
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        <0.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.92
_exptl_absorpt_correction_T_max  0.282
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_type   spherical
_exptl_crystal_colour            'metallic luster'
_exptl_crystal_density_diffrn    6.691
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             2192
_refine_diff_density_max         1.07
_refine_diff_density_min         -0.91
_refine_ls_extinction_coef       0.109(7)
_refine_ls_extinction_method
; Isotropic secondary extinction - Type I - Gaussian distribution (Becker
& Coppens, 1974)
;
_refine_ls_goodness_of_fit_obs   0.76
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1125
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0267
_refine_ls_shift/esd_max         <0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'calc w=1/[\s^2^(Fo)+(0.018Fo)^2^]'
_refine_ls_wR_factor_obs         0.0266
_reflns_number_observed          2700
_reflns_number_total             1554
_reflns_observed_criterion       >3sigma(I)
_[local]_cod_data_source_file    lc0002.cif
_[local]_cod_data_source_block   betaAg7
_cod_original_cell_volume        1250.1(6)
_cod_database_code               2003005
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
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 0.0126(5) 0.0126 0.0126 -0.0009 -0.0009 -0.0009(6)
Se1a 0.0183(2) 0.0183 0.0183 -0.0029 -0.0029 -0.0029(3)
Se1b 0.0187(3) 0.0187(3) 0.0171(3) -0.0025(3) -0.0018(3) -0.0026(3)
Se2 0.0235(3) 0.0235 0.0235 -0.0008 -0.0008 -0.0008(3)
Se3 0.0229(3) 0.0229 0.0229 -0.0016 -0.0016 -0.0016(3)
Ag1 0.0308(4) 0.0623(6) 0.0471(4) 0.0038(4) 0.0065(3) 0.0030(4)
Ag2 0.0582(5) 0.0570(5) 0.0289(3) -0.0065(3) 0.0003(4) 0.0265(4)
Ag3 0.0754(6) 0.0754 0.0754 -0.0276 -0.0276 -0.0276(5)
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 0.75215(15) 0.75215 0.75215 0.0126(3) Uani 1 P
Se1a 0.87180(6) 0.87180 0.87180 0.01832(14) Uani 1 Se
Se1b 0.35458(6) 0.37584(6) 0.87278(6) 0.0182(6) Uani 1 Se
Se2 0.21447(7) 0.21447 0.21447 0.0235(2) Uani 1 Se
Se3 0.48321(7) 0.48321 0.48321 0.0229(9) Uani 1 Se
Ag1 0.07173(14) 0.8972(2) 0.7276(2) 0.0467(3) Uani 1 Ag
Ag2 0.0195(2) 0.00967(15) 0.27518(13) 0.0480(3) Uani 1 Ag
Ag3 0.3488(2) 0.3488 0.3488 0.0754(3) Uani 1 Ag