#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2300035.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_2300035
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1361
_journal_page_last               1367
_journal_volume                  36
_journal_year                    2003
_chemical_formula_sum            'Fe Ni0.5 O4 P'
_chemical_formula_weight         180.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.8909(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.98701(2)
_cell_length_b                   4.719891(17)
_cell_length_c                   10.35657(4)
_cell_volume                     292.62106
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_[local]_cod_chemical_formula_sum_orig 'Fe1.00 Ni0.50 O4 P'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (60 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2300035
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/2,-z+1/2
-1 -x,-y,-z
-2 +x,-y+1/2,+z+1/2
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
FE1 0.0121(5) 0.0071(5) 0.0096(5) 0.0011(5) 0.0013(4) 0.0006(5)
NI2 0.0121(5) 0.0071(5) 0.0096(5) 0.0011(5) 0.0013(4) 0.0006(5)
FE3 0.0082(3) 0.0098(4) 0.0080(3) 0.0008(3) 0.0013(3) 0.0005(3)
NI4 0.0082(3) 0.0098(4) 0.0080(3) 0.0008(3) 0.0013(3) 0.0005(3)
O5 0.0147(6) 0.0071(5) 0.0113(5) -0.0003(5) 0.0013(4) 0.0000(5)
O6 0.0144(5) 0.0102(6) 0.0080(5) -0.0003(4) 0.0004(4) 0.0001(4)
O7 0.0095(6) 0.0095(5) 0.0129(5) 0.0003(4) 0.0056(4) 0.0030(4)
O8 0.0092(5) 0.0092(5) 0.0101(5) 0.0008(4) -0.0006(4) 0.0020(4)
P9 0.0104(5) 0.0052(5) 0.0081(6) -0.0003(4) 0.0007(4) 0.0012(5)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
FE1 0.5 0.0 0.0 0.0096 Uani 0.2903(14) FE
NI2 0.5 0.0 0.0 0.0096 Uani 0.7097(14) NI
FE3 0.23720(10) -0.02072(13) 0.28149(6) 0.00865 Uani 0.8548(7) FE
NI4 0.23720(10) -0.02072(13) 0.28149(6) 0.00865 Uani 0.1452(7) NI
O5 0.27786(15) 0.74901(18) 0.10184(9) 0.01102 Uani 1.0 O
O6 0.25519(16) 0.19028(19) 0.46003(9) 0.01087 Uani 1.0 O
O7 0.06694(14) 0.31659(18) 0.17867(9) 0.01059 Uani 1.0 O
O8 0.46974(15) 0.27493(19) 0.15953(9) 0.00951 Uani 1.0 O
P9 0.25937(17) 0.4263(2) 0.09766(9) 0.0079 Uani 1.0 P
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
FE1 O5 . 1_545 2.0804(9) n
FE1 O5 . -1_665 2.0804(9) n
FE1 O6 . 2_645 2.1066(9) n
FE1 O6 . -2_565 2.1066(9) n
FE1 O8 . 1_555 2.1109(9) n
FE1 O8 . -1_655 2.1109(9) n
FE1 P9 . 1_555 2.6819(10) n
FE1 P9 . -1_655 2.6819(10) n
NI2 O5 . 1_545 2.0804(9) n
NI2 O5 . -1_665 2.0804(9) n
NI2 O6 . 2_645 2.1066(9) n
NI2 O6 . -2_565 2.1066(9) n
NI2 O8 . 1_555 2.1109(9) n
NI2 O8 . -1_655 2.1109(9) n
NI2 P9 . 1_555 2.6819(10) n
NI2 P9 . -1_655 2.6819(10) n
FE3 O5 . 1_545 2.1717(11) n
FE3 O6 . 1_555 2.1015(11) n
FE3 O7 . 1_555 2.1619(11) n
FE3 O7 . 2_545 2.0246(10) n
FE3 O8 . 1_555 2.3528(11) n
FE3 O8 . 2_645 2.0853(11) n
FE3 P9 . 1_555 2.8465(11) n
NI4 O5 . 1_545 2.1718(11) n
NI4 O6 . 1_555 2.1015(11) n
NI4 O7 . 1_555 2.1619(11) n
NI4 O7 . 2_545 2.0246(10) n
NI4 O8 . 1_555 2.3528(11) n
NI4 O8 . 2_645 2.0853(11) n
NI4 P9 . 1_555 2.8465(11) n
O5 FE1 . 1_565 2.0804(9) n
O5 NI2 . 1_565 2.0804(9) n
O5 FE3 . 1_565 2.1717(11) n
O5 NI4 . 1_565 2.1718(11) n
O5 P9 . 1_555 1.5276(14) n
O6 FE1 . 2_655 2.1066(9) n
O6 NI2 . 2_655 2.1066(9) n
O6 FE3 . 1_555 2.1015(11) n
O6 NI4 . 1_555 2.1015(11) n
O6 P9 . -2_566 1.5277(14) n
O7 FE3 . 1_555 2.1619(11) n
O7 FE3 . 2_555 2.0246(10) n
O7 NI4 . 1_555 2.1619(11) n
O7 NI4 . 2_555 2.0246(10) n
O7 P9 . 1_555 1.5263(14) n
O8 FE1 . 1_555 2.1109(9) n
O8 NI2 . 1_555 2.1109(9) n
O8 FE3 . 1_555 2.3528(11) n
O8 FE3 . 2_655 2.0853(11) n
O8 NI4 . 1_555 2.3528(11) n
O8 NI4 . 2_655 2.0853(11) n
O8 P9 . 1_555 1.5756(14) n
P9 FE1 . 1_555 2.6819(10) n
P9 NI2 . 1_555 2.6819(10) n
P9 FE3 . 1_555 2.8465(11) n
P9 NI4 . 1_555 2.8465(11) n
P9 O5 . 1_555 1.5276(14) n
P9 O6 . -2_565 1.5277(14) n
P9 O7 . 1_555 1.5263(14) n
P9 O8 . 1_555 1.5756(14) n