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#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/64/1536408.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_1536408
loop_
_publ_author_name
'Palkina, K.K.'
'Maksimova, S.I.'
'Chibiskova, N.T.'
'Tripol'skaya, T.A.'
'Volf, G.U.'
'Kuvshinova, T.B.'
_publ_section_title
;
 Crystal structures of lanthanum and neodymium dithiophosphates.
;
_journal_name_full
'Izvestiya Akademii Nauk SSSR, Neorganicheskie Materialy'
_journal_page_first              1028
_journal_page_last               1031
_journal_volume                  27
_journal_year                    1991
_chemical_formula_sum            'H4 Nd O7.5 P S2'
_chemical_name_systematic        'Nd P O2 S2 (H2 O)5.5'
_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                 97.29
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.157
_cell_length_b                   15.283
_cell_length_c                   9.281
_cell_volume                     1006.954
_citation_journal_id_ASTM        IVNMAW
_cod_data_source_file            Palkina_IVNMAW_1991_1133.cif
_cod_data_source_block           H4Nd1O7.5P1S2
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_original_formula_sum        'H4 Nd1 O7.5 P1 S2'
_cod_database_code               1536408
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
O8 O-2 0.954 0.466 0.13 0.5 0.0
Nd1 Nd+3 0.2549 0.0696 0.01893 1 0.0
H4 H+1 0.58 0.36 0.19 1 0.0
S2 S-2 0.7358 0.2362 0.0893 1 0.0
O4 O-2 0.292 0.1447 0.267 1 0.0
O5 O-2 0.58 0.4058 0.252 1 0.0
O3 O-2 0.213 0.4587 0.275 1 0.0
P1 P+5 0.7767 0.1104 0.1591 1 0.0
O6 O-2 0.951 0.3416 0.351 1 0.0
O1 O-2 0.934 0.0663 0.0785 1 0.0
O7 O-2 0.145 0.2253 -0.012 1 0.0
H1 H+1 0.04 0.46 0.31 1 0.0
H3 H+1 0.71 0.4 0.27 1 0.0
S1 S-2 0.8534 0.1054 0.377 1 0.0
O2 O-2 0.6 0.054 0.1093 1 0.0
H2 H+1 0.33 0.02 0.29 1 0.0
