#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003006.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_2003006
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           215
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P -4 2 3'
_symmetry_space_group_name_H-M   'P -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.838(3)
_cell_length_b                   10.838(3)
_cell_length_c                   10.838(3)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    473
_cell_volume                     1273.1(6)
_diffrn_ambient_temperature      473
_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  0.056
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2513
_diffrn_reflns_theta_max         50
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.65
_exptl_absorpt_correction_T_max  0.285
_exptl_absorpt_correction_T_min  0.271
_exptl_absorpt_correction_type   spherical
_exptl_crystal_colour            'metallic luster'
_exptl_crystal_density_diffrn    6.569
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             2192
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.74
_refine_ls_extinction_coef       0.22(3)
_refine_ls_extinction_method
; Isotropic secondary extinction - Type I - Gaussian distribution (Becker
& Coppens, 1974)
;
_refine_ls_goodness_of_fit_obs   1.40
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     33
_refine_ls_number_reflns         192
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0326
_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         0.0372
_reflns_number_observed          1116
_reflns_number_total             248
_reflns_observed_criterion       >3sigma(I)
_[local]_cod_data_source_file    lc0002.cif
_[local]_cod_data_source_block   gammaAg7
_[local]_cod_cif_authors_sg_H-M  'F -4 3 m'
_[local]_cod_cif_authors_sg_Hall 'F -4 2 3'
_cod_original_cell_volume        1273.1(12)
_cod_database_code               2003006
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
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 0.0288(15) 0.0288 0.0288 0 0 0
Se1 0.0468(6) 0.0468 0.0468 -0.0088 -0.0088 -0.0088(5)
Se2 0.060(4) 0.060 0.060 -0.013 -0.013 -0.013(2)
Se3 0.076(2) 0.076 0.076 0 0 0
Ag1 0.228(13) 0.228 0.180(14) -0.017 -0.017(7) -0.07(2)
Ag2 0.15(2) 0.15 0.070(3) -0.030 -0.030(6) 0.09(2)
Ag3 0.29(7) 0.29 0.29 -0.12 -0.12 -0.12(4)
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 0.75 0.75 0.75 0.0288(9) Uani 1 P
Se1 0.86842(8) 0.86842 0.86842 0.0468(3) Uani 1 Se
Se2 0.2298(4) 0.2298 0.2298 0.060(2) Uani 0.25 Se
Se3 0.5 0.5 0.5 0.0760(10) Uani 1 Se
Ag1 0.0964(13) 0.0964 0.266(2) 0.212(8) Uani 0.25(2) Ag
Ag2 0.0308(13) 0.0308 0.2703(9) 0.123(7) Uani 0.261(13) Ag
Ag3 0.370(2) 0.370 0.370 0.29(4) Uani 0.22 Ag