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#------------------------------------------------------------------------------
#$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
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