#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/00/15/1001511.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_1001511
loop_
_publ_author_name
'Riou, D'
'Leligny, H'
'Pham, C'
'Labbe, P'
'Raveau, B'
_publ_section_title
;
BaNiP~2~O~7~, a triclinic diphosphate with a modulated structure ofthe
displacive type
;
_journal_coden_ASTM              ASBSDK
_journal_name_full               'Acta Crystallographica B (39,1983-)'
_journal_page_first              608
_journal_page_last               617
_journal_volume                  47
_journal_year                    1991
_chemical_formula_structural     'Ba Ni (P2 O7)'
_chemical_formula_sum            'Ba Ni O7 P2'
_chemical_name_systematic        'Barium nickel diphosphate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.26(2)
_cell_angle_beta                 84.48(3)
_cell_angle_gamma                89.49(3)
_cell_formula_units_Z            2
_cell_length_a                   5.317(2)
_cell_length_b                   7.580(4)
_cell_length_c                   7.116(2)
_cell_volume                     279.9
_refine_ls_R_factor_all          0.054
_cod_database_code               1001511
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 i 0.1841(1) 0.0667(7) 0.21715(7) 0.5 0 d
Ba2 Ba2+ 2 i 0.2294(1) 0.07410(7) 0.23475(7) 0.5 0 d
Ni1 Ni2+ 2 i 0.1798(3) 0.5911(2) 0.4069(2) 0.5 0 d
Ni2 Ni2+ 2 i 0.1922(3) 0.6153(2) 0.3316(2) 0.5 0 d
P1 P5+ 2 i 0.7036(5) 0.3940(3) 0.2194(4) 0.5 0 d
P2 P5+ 2 i 0.7072(6) 0.4218(4) 0.1611(4) 0.5 0 d
P3 P5+ 2 i 0.6974(4) 0.7896(3) 0.2736(2) 1. 0 d
O1 O2- 2 i 0.9250(9) 0.8013(6) 0.3934(6) 1. 0 d
O2 O2- 2 i 0.446(1) 0.7959(8) 0.3970(7) 1. 0 d
O3 O2- 2 i 0.710(1) 0.9337(9) 0.1521(7) 1. 0 d
O4 O2- 2 i 0.729(1) 0.6008(9) 0.1276(8) 1. 0 d
O5 O2- 2 i 0.908(2) 0.410(1) 0.303(1) 0.5 0 d
O6 O2- 2 i 0.886(2) 0.411(1) 0.381(1) 0.5 0 d
O7 O2- 2 i 0.772(2) 0.298(1) -0.033(1) 0.5 0 d
O8 O2- 2 i 0.794(2) 0.242(1) 0.055(1) 0.5 0 d
O9 O2- 2 i 0.5630(9) 0.6017(6) 0.722(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ni2+ 2.000
P5+ 5.000
O2- -2.000
