#------------------------------------------------------------------------------
#$Date: 2015-10-11 17:14:01 +0200 (dom 11 de oct de 2015) $
#$Revision: 165868 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/75/1537595.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_1537595
loop_
_publ_author_name
'Lukaszewicz, K.'
_publ_section_title
;
 Crystal structure of alpha-Ni2 P2 O7
;
_journal_name_full
;
Bulletin de l'Academie Polonaise des Sciences, Serie des Sciences Chimiques
;
_journal_page_first              47
_journal_page_last               51
_journal_volume                  15
_journal_year                    1967
_chemical_formula_sum            'Ni2 O7 P2'
_chemical_name_systematic        'Ni2 (P2 O7)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc (1/2*x,y,-1/2*x+z)'
_symmetry_space_group_name_H-M   'P 1 21/c 1 (2*a+c,b,c)'
_cell_angle_alpha                90
_cell_angle_beta                 104.94
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.093
_cell_length_b                   8.275
_cell_length_c                   8.974
_cell_volume                     939.417
_citation_journal_id_ASTM        BAPCAQ
_cod_data_source_file            Lukaszewicz_BAPCAQ_1967_1869.cif
_cod_data_source_block           Ni2O7P2
_cod_original_cell_volume        939.4174
_cod_database_code               1537595
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-1/2,z-1/2
x+1/2,y,z+1/2
-x+1/2,y+1/2,-z+1
-x+1/2,-y,-z+1/2
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
P1 P+5 0.4705 0.7294 0.2134 1 0.0
O6 O-2 0.2611 0.4128 0.1063 1 0.0
O2 O-2 0.1874 0.7256 0.1379 1 0.0
Ni1 Ni+2 0.3479 0.0563 0.0246 1 0.0
O7 O-2 0.4427 0.8909 0.1332 1 0.0
O5 O-2 0.4883 0.5895 0.1067 1 0.0
P2 P+5 0.2348 0.2727 0.2007 1 0.0
Ni2 Ni+2 0.1156 0.9253 0.0054 1 0.0
O4 O-2 0.2248 0.105 0.1227 1 0.0
O3 O-2 0.4392 0.2423 0.139 1 0.0
O1 O-2 0.1233 0.3378 0.2199 1 0.0
