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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/1/53/71/1537178.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_1537178
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            'Ca Ni O7 P2'
_chemical_name_systematic        'Ca Ni (P2 O7)'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                66.4
_cell_angle_beta                 82.7
_cell_angle_gamma                87.5
_cell_formula_units_Z            2
_cell_length_a                   6.433
_cell_length_b                   6.536
_cell_length_c                   6.515
_cell_volume                     248.977
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Funke_ZAACAB_2004_1543.cif
_cod_data_source_block           Ca1Ni1O7P2
_cod_original_cell_volume        248.9769
_cod_original_formula_sum        'Ca1 Ni1 O7 P2'
_cod_database_code               1537178
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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
Ca1 Ca+2 0.12894 0.80276 0.73255 1 0.0
O4 O-2 0.3803 0.1568 0.6008 1 0.0
O1 O-2 0.06 0.8653 0.3767 1 0.0
Ni1 Ni+2 0.35344 0.22243 0.90009 1 0.0
P2 P+5 0.14022 0.74673 0.22913 1 0.0
P1 P+5 0.62529 0.67188 0.6384 1 0.0
O6 O-2 0.9715 0.6975 0.1105 1 0.0
O7 O-2 0.7738 0.48 0.6044 1 0.0
O3 O-2 0.729 0.7465 0.792 1 0.0
O5 O-2 0.5876 0.4384 0.2524 1 0.0
O2 O-2 0.3231 0.8665 0.0482 1 0.0
