#------------------------------------------------------------------------------
#$Date: 2023-11-15 00:35:18 +0200 (Wed, 15 Nov 2023) $
#$Revision: 287590 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/03/1570300.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_1570300
loop_
_publ_author_name
'Kong, Shiao Tong'
'Gün, Özgül'
'Koch, Barbara'
'Deiseroth, Hans Jörg'
'Eckert, Hellmut'
'Reiner, Christof'
_publ_section_title
;
 Structural Characterisation of the Li Argyrodites Li7PS6 and Li7PSe6 and
 their Solid Solutions: Quantification of Site Preferences by
 MAS‐NMR Spectroscopy
;
_journal_issue                   17
_journal_name_full               'Chemistry -- A European Journal'
_journal_page_first              5138
_journal_page_last               5147
_journal_paper_doi               10.1002/chem.200903023
_journal_volume                  16
_journal_year                    2010
_chemical_formula_structural     'Li7 (P Se4) Se2'
_chemical_formula_sum            'Li7 P Se6'
_chemical_formula_weight         553.3
_chemical_name_systematic
'Heptalithium disulfid tetrasulfidophosphate(V)'
_space_group_IT_number           216
_space_group_name_Hall           'F -4 2 3'
_space_group_name_H-M_alt        'F -4 3 m'
_symmetry_cell_setting           cubic
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   10.475(1)
_cell_length_b                   10.475(1)
_cell_length_c                   10.475(1)
_cell_measurement_temperature    453
_cell_volume                     1149.38(19)
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71973
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_number            3484
_exptl_absorpt_coefficient_mu    19.17
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.290
_refine_ls_goodness_of_fit_all   1.141
_refine_ls_number_parameters     12
_refine_ls_number_reflns         214
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0429
_reflns_number_total             214
_cod_data_source_file            Li7PSe6.cif
_cod_data_source_block           1
_cod_original_cell_volume        1149.4(2)
_cod_database_code               1570300
loop_
_space_group_symop_operation_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'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, z+1/2'
'-y, -x+1/2, z+1/2'
'y, -x+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'z, y+1/2, x+1/2'
'z, -y+1/2, -x+1/2'
'-z, y+1/2, -x+1/2'
'-z, -y+1/2, x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, -x, -z+1/2'
'-y+1/2, x, -z+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'z+1/2, y, x+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, y, -x+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, -x+1/2, -z'
'-y+1/2, x+1/2, -z'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'z+1/2, y+1/2, x'
'z+1/2, -y+1/2, -x'
'-z+1/2, y+1/2, -x'
'-z+1/2, -y+1/2, x'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
P1 1.0 0.500000 0.500000 0.500000 Uiso 0.031(1) P
Se1 1.0 0.62150(9) 0.62150(9) 0.62150(9) Uiso 0.0464(3) Se
Se2 1.0 0.250000 0.250000 0.250000 Uiso 0.0392(6) Se
Se3 1.0 0.000000 0.000000 0.000000 Uiso 00.0473(7) Se
Li1 0.66(5) 0.823(2) 0.479(3) 0.677(2) Uiso 0.10(1) Li
loop_
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
'Chemistry - A European Journal' 2010 16 5138 5147
