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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/61/1526111.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_1526111
loop_
_publ_author_name
'Goh, E.-Y.'
'Kim, E.-J.'
'Kim, S.-J.'
_publ_section_title
;
 Structure modification on quaternary rare earth thiophosphates: Na Yb P2
 S6, Na Sm P2 S6 and K Sm P2 S7
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              195
_journal_page_last               204
_journal_volume                  160
_journal_year                    2001
_chemical_formula_sum            'K P2 S7 Sm'
_chemical_name_systematic        'K Sm (P2 S7)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.27
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.981
_cell_length_b                   12.254
_cell_length_c                   9.6094
_cell_volume                     1057.533
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Goh_JSSCBI_2001_1616.cif
_cod_data_source_block           K1P2S7Sm1
_cod_original_sg_symbol_Hall     '-P 2ybc (z,y,-x)'
_cod_original_formula_sum        'K1 P2 S7 Sm1'
_cod_database_code               1526111
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z
-x,-y,-z
x-1/2,-y-1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
P1 P+5 0.9776 0.601 0.7232 1 0.0
P2 P+5 0.1984 0.9635 0.1848 1 0.0
S1 S-2 0.9267 0.6688 0.9096 1 0.0
S6 S-2 0.2892 0.9446 0.6281 1 0.0
Sm1 Sm+3 0.1078 0.8573 0.8566 1 0.0
S4 S-2 0.1808 0.0589 0.0136 1 0.0
S5 S-2 0.1124 0.7072 0.6264 1 0.0
S3 S-2 0.1459 0.8056 0.1479 1 0.0
S7 S-2 0.0772 0.4458 0.7515 1 0.0
S2 S-2 0.9294 0.9748 0.6641 1 0.0
K1 K+1 0.132 0.1933 0.6069 1 0.0
