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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/1/53/71/1537181.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_1537181
loop_
_publ_author_name
'Funke, M.'
'Blum, M.'
'Glaum, R.'
'ElBali, B.'
_publ_section_title
;
 Darstellung, Kristallstruktur und spektroskopische Charakterisierung von
 Ni P4 O11 und Ca Ni P2 O7
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              1040
_journal_page_last               1047
_journal_volume                  630
_journal_year                    2004
_chemical_formula_sum            'Ni O11 P4'
_chemical_name_systematic        'Ni (P4 O11)'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                89.42
_cell_angle_beta                 116.96
_cell_angle_gamma                90.2
_cell_formula_units_Z            8
_cell_length_a                   12.753
_cell_length_b                   12.957
_cell_length_c                   10.581
_cell_volume                     1558.318
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Funke_ZAACAB_2004_1544.cif
_cod_data_source_block           Ni1O11P4
_cod_original_sg_symbol_H-M      'P -1 (a+b,a-b,-c)'
_cod_original_formula_sum        'Ni1 O11 P4'
_cod_database_code               1537181
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,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
Ni1 Ni+2 -0.0008 0.27057 0.49602 1 0.0
O6 O-2 -0.43874 0.32816 0.403 1 0.0
O8 O-2 -0.61978 0.17913 0.3119 1 0.0
O11 O-2 -0.04757 0.98314 0.6514 1 0.0
O10 O-2 -0.12878 0.38256 0.4977 1 0.0
O9 O-2 0.1945 0.10325 0.1067 1 0.0
O3 O-2 0.35305 0.95143 0.1749 1 0.0
O15 O-2 -0.77027 0.58301 0.1381 1 0.0
O20 O-2 -0.1745 0.74194 0.7761 1 0.0
O18 O-2 -0.44642 0.03385 0.2574 1 0.0
O14 O-2 -0.29549 0.27425 0.1315 1 0.0
O7 O-2 -0.24081 0.00112 0.4358 1 0.0
O22 O-2 -0.13425 0.83083 0.4981 1 0.0
O4 O-2 -0.30138 0.17303 0.326 1 0.0
Ni2 Ni+2 -0.73161 0.48673 0.01823 1 0.0
P2 P+5 -0.0111 0.09757 0.7146 1 0.0
P8 P+5 -0.2661 0.32512 0.77251 1 0.0
O13 O-2 -0.00166 0.6298 0.8738 1 0.0
O19 O-2 -0.35463 0.88453 0.0238 1 0.0
P4 P+5 -0.25415 0.84456 0.75666 1 0.0
O16 O-2 -0.54096 0.12428 0.6173 1 0.0
O5 O-2 -0.27127 0.59274 0.3577 1 0.0
O17 O-2 -0.40972 0.41198 -0.0365 1 0.0
P5 P+5 -0.09245 0.15794 0.92684 1 0.0
P3 P+5 -0.16049 0.9224 0.55562 1 0.0
P7 P+5 -0.15643 0.41667 0.60954 1 0.0
P6 P+5 -0.09102 0.68213 0.91376 1 0.0
O2 O-2 -0.61466 0.40495 0.1875 1 0.0
P1 P+5 0.02015 0.57082 0.755 1 0.0
O21 O-2 -0.09092 0.10377 0.7981 1 0.0
O1 O-2 -0.39021 0.29822 0.6872 1 0.0
O12 O-2 0.01217 0.2369 -0.0277 1 0.0
