#------------------------------------------------------------------------------
#$Date: 2016-02-19 14:29:56 +0000 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/30/2003005.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_paper_doi               10.1107/S0108768197019654
_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     .56090
_diffrn_reflns_av_R_equivalents  .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  .282
_exptl_absorpt_correction_T_min  .265
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            'metallic luster'
_exptl_crystal_density_diffrn    6.691
_exptl_crystal_density_meas      ?
_exptl_crystal_description       sphere
_exptl_crystal_F_000             2192
_refine_diff_density_max         1.07
_refine_diff_density_min         -.91
_refine_ls_extinction_coef       .109(7)
_refine_ls_extinction_method
; Isotropic secondary extinction - Type I - Gaussian distribution (Becker
& Coppens, 1974)
;
_refine_ls_goodness_of_fit_obs   .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          .0267
_refine_ls_shift/esd_max         <0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(Fo)+(0.018Fo)^2^]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0266
_reflns_number_observed          2700
_reflns_number_total             1554
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            lc0002.cif
_cod_data_source_block           betaAg7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'spherical' was replaced
with 'sphere' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo)+(0.018Fo)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=1/[\s^2^(Fo)+(0.018Fo)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_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 .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)
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