#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008469.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_2008469
loop_
_publ_author_name
'El-Bali, Brahim'
'Bolte, Michael'
'Boukhari, Ali'
'Aride, Jilali'
'Taibe, M'Hamed'
_publ_section_title
;
BaNi~2~(PO~4~)~2~
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              701
_journal_page_last               702
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'Ba Ni2 (P O4)2'
_chemical_formula_sum            'Ba Ni2 O8 P2'
_chemical_formula_weight         444.70
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   4.8112(7)
_cell_length_b                   4.8112(7)
_cell_length_c                   23.302(5)
_cell_measurement_temperature    173(2)
_cell_volume                     467.12(14)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    4.742
_[local]_cod_cif_authors_sg_H-M  'R -3'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2008469
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ba1 0 0 0.5 .0120(6) Uani d S 1 . . Ba
Ni1 0 0 0.33117(7) .0111(7) Uani d S 1 . . Ni
P1 0 0 0.07358(14) .0104(8) Uani d S 1 . . P
O1 0 0 0.1380(3) .0138(17) Uani d S 1 . . O
O2 .0095(10) .3135(10) 0.05179(17) .0112(12) Uani d . 1 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ba1 .0114(7) .0114(7) .0131(8) .0057(3) 0 0
Ni1 .0109(7) .0109(7) .0115(10) .0055(4) 0 0
P1 .0118(11) .0118(11) .0075(14) .0059(5) 0 0
O1 .018(3) .018(3) .005(4) .0092(13) 0 0
O2 .011(2) .012(2) .010(2) .0052(18) -.0015(17) .0005(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ba1 O1 16 2.8567(19) y
Ba1 O1 16_445 2.8567(19) ?
Ba1 O1 4_445 2.8568(19) ?
Ba1 O1 4 2.8568(19) ?
Ba1 O1 16_545 2.8568(19) ?
Ba1 O1 4_455 2.8568(19) ?
Ba1 O2 17_445 3.135(4) ?
Ba1 O2 16 3.135(4) y
Ba1 O2 18_545 3.135(4) ?
Ba1 O2 5 3.136(4) ?
Ba1 O2 4_445 3.136(4) ?
Ba1 O2 6_455 3.136(4) ?
Ni1 O2 14_445 2.056(4) ?
Ni1 O2 15 2.056(4) y
Ni1 O2 13_455 2.056(4) ?
Ni1 O2 5 2.061(4) y
Ni1 O2 4_445 2.061(4) ?
Ni1 O2 6_455 2.061(4) ?
Ni1 Ni1 16 2.7796(4) ?
Ni1 Ni1 16_445 2.7796(4) ?
Ni1 Ni1 16_545 2.7796(4) ?
P1 O1 . 1.502(8) y
P1 O2 2 1.570(4) ?
P1 O2 3 1.570(4) ?
P1 O2 . 1.570(4) y
P1 Ba1 7_554 3.524(2) ?
P1 Ba1 7_444 3.524(2) ?
P1 Ba1 7_544 3.524(2) ?
O1 Ba1 7_554 2.8568(19) ?
O1 Ba1 7_444 2.8568(19) ?
O1 Ba1 7_544 2.8568(19) ?
O2 Ni1 13_455 2.056(4) ?
O2 Ni1 7_554 2.061(4) ?
O2 Ba1 7_554 3.136(4) ?