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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/1/53/39/1533947.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_1533947
loop_
_publ_author_name
'Panahandeh, A.'
'Jung, W.'
_publ_section_title
;
 The oxidation of heterogeneous Tl/Ni/P alloys - preparation and crystal
 structures of the thallium nickel phosphates Tl Ni4 (P O4)3, Tl4 Ni7 (P
 O4)6 and Tl2 Ni4 (P2 O7) (P O4)2
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              1651
_journal_page_last               1660
_journal_volume                  629
_journal_year                    2003
_chemical_formula_sum            'Ni4 O12 P3 Tl'
_chemical_name_systematic        'Tl Ni4 (P O4)3'
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.441
_cell_length_b                   16.41
_cell_length_c                   9.624
_cell_volume                     1017.226
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Panahandeh_ZAACAB_2003_1061.cif
_cod_data_source_block           Ni4O12P3Tl1
_cod_original_formula_sum        'Ni4 O12 P3 Tl1'
_cod_database_code               1533947
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
-x,y,z
x,-y,z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,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
O1 O-2 0.5 0.2376 0.873 1 0.0
O5 O-2 0.188 0.4184 0.4546 1 0.0
O3 O-2 0 0.5536 0.4785 1 0.0
Ni3 Ni+2 0.2481 0.29746 0.5041 1 0.0
P1 P+5 0 0.4635 0.5166 1 0.0
Tl1 Tl+1 0 0.025 0.53082 1 0.0
O4 O-2 0.697 0.3664 0.8352 1 0.0
O6 O-2 0 0.47 0.6757 1 0.0
O8 O-2 0 0.296 0.6472 1 0.0
P3 P+5 0.5 0.32 0.7937 1 0.0
Ni2 Ni+2 0 0.3784 0.8112 1 0.0
P2 P+5 0 0.2081 0.71 1 0.0
Ni1 Ni+2 0 0.3884 0.2257 1 0.0
O9 O-2 0.195 0.1678 0.6567 1 0.0
O7 O-2 0 0.2203 0.871 1 0.0
O2 O-2 0 0.1951 0.1356 1 0.0
