#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/21/1532180.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_1532180
loop_
_publ_author_name
'Schleid, T.'
'Hartenbach, I.'
'Komm, T.'
_publ_section_title
;
 K2 Nd P2 S7: a mixed-valent neodymium(III) thiophosphate according to K4
 Nd2 (P S4)2 (P2 S6) with discrete (P S4)(3-) and (S3 P - P S3)(4-) anions
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              7
_journal_page_last               9
_journal_volume                  628
_journal_year                    2002
_chemical_formula_sum            'K2 Nd P2 S7'
_chemical_name_systematic        'K2 Nd (P S3) (P S4)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.295
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0476
_cell_length_b                   6.7738
_cell_length_c                   19.887
_cell_volume                     1208.942
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Schleid_ZAACAB_2002_1039.cif
_cod_data_source_block           K2Nd1P2S7
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_original_formula_sum        'K2 Nd1 P2 S7'
_cod_database_code               1532180
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x-1/2,-y-1/2,z-1/2
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
K1 K+1 0.2601 0.4919 0.01057 1 0.0
Nd1 Nd+3 0.31131 0.47273 0.65061 1 0.0
S6 S-2 0.47352 0.2568 0.40132 1 0.0
S4 S-2 0.30611 0.0704 0.71992 1 0.0
S3 S-2 0.04542 0.0079 0.26171 1 0.0
S5 S-2 0.22321 0.4731 0.49211 1 0.0
K2 K+1 0.1476 0.4821 0.30686 1 0.0
S1 S-2 0.41063 0.2714 0.8911 1 0.0
P1 P+5 0.09941 0.0137 0.66844 1 0.0
S7 S-2 0.05166 0.2403 0.09892 1 0.0
P2 P+4 0.41716 0.4925 0.45489 1 0.0
S2 S-2 0.04694 0.2459 0.60598 1 0.0
