#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/00/2300032.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_2300032
_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                 90.8886(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.98729(5)
_cell_length_b                   4.71923(4)
_cell_length_c                   10.35671(8)
_cell_volume                     292.5976
_[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               2300032
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 0.016(3) 0.027(3) 0.018(3) -0.004(3) 0.0020(19) -0.003(3)
NI2 0.016(3) 0.027(3) 0.018(3) -0.004(3) 0.0020(19) -0.003(3)
FE3 0.0090(7) 0.0092(8) 0.0093(8) 0.0005(7) 0.0015(5) 0.0003(6)
NI4 0.0090(7) 0.0092(8) 0.0093(8) 0.0005(7) 0.0015(5) 0.0003(6)
O5 0.0154(10) 0.0133(10) 0.0148(9) -0.0004(10) 0.0020(8) -0.0004(9)
O6 0.0186(9) 0.0121(11) 0.0124(11) -0.0025(9) 0.0032(7) 0.0008(8)
O7 0.0165(11) 0.0150(11) 0.0138(10) 0.0014(8) 0.0049(8) 0.0036(7)
O8 0.0170(9) 0.0134(10) 0.0118(9) 0.0004(8) -0.0008(7) 0.0036(9)
P9 0.0131(10) 0.0054(9) 0.0126(11) -0.0020(9) 0.0017(9) 0.0087(9)
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 0.02056 Uani 0.292(2) FE
NI2 0.5 0.0 0.0 0.02056 Uani 0.708(2) NI
FE3 0.23621(19) -0.0235(3) 0.28215(10) 0.00916 Uani 0.8539(11) FE
NI4 0.23621(19) -0.0235(3) 0.28215(10) 0.00916 Uani 0.1461(11) NI
O5 0.2771(2) 0.7475(3) 0.10226(14) 0.0145 Uani 1.0 O
O6 0.2547(3) 0.1910(3) 0.46042(15) 0.01434 Uani 1.0 O
O7 0.0672(2) 0.3168(3) 0.17874(16) 0.01504 Uani 1.0 O
O8 0.4698(2) 0.2752(3) 0.15971(14) 0.01407 Uani 1.0 O
P9 0.2598(3) 0.4265(3) 0.09766(16) 0.01038 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 2.0898(15) n
FE1 O5 . -1_665 2.0898(15) n
FE1 O6 . 2_645 2.1055(14) n
FE1 O6 . -2_565 2.1055(14) n
FE1 O8 . 1_555 2.1131(15) n
FE1 O8 . -1_655 2.1131(15) n
FE1 P9 . 1_555 2.6810(17) n
FE1 P9 . -1_655 2.6810(17) n
NI2 O5 . 1_545 2.0898(15) n
NI2 O5 . -1_665 2.0898(15) n
NI2 O6 . 2_645 2.1055(14) n
NI2 O6 . -2_565 2.1055(14) n
NI2 O8 . 1_555 2.1131(15) n
NI2 O8 . -1_655 2.1131(15) n
NI2 P9 . 1_555 2.6810(17) n
NI2 P9 . -1_655 2.6810(17) n
FE3 O5 . 1_545 2.1710(18) n
FE3 O6 . 1_555 2.1069(18) n
FE3 O7 . 1_555 2.172(2) n
FE3 O7 . 2_545 2.0138(17) n
FE3 O8 . 1_555 2.3679(19) n
FE3 O8 . 2_645 2.0808(19) n
FE3 P9 . 1_555 2.862(2) n
NI4 O5 . 1_545 2.1710(18) n
NI4 O6 . 1_555 2.1069(18) n
NI4 O7 . 1_555 2.172(2) n
NI4 O7 . 2_545 2.0138(17) n
NI4 O8 . 1_555 2.3679(19) n
NI4 O8 . 2_645 2.0808(19) n
NI4 P9 . 1_555 2.862(2) n
O5 FE1 . 1_565 2.0898(15) n
O5 NI2 . 1_565 2.0898(15) n
O5 FE3 . 1_565 2.1710(18) n
O5 NI4 . 1_565 2.1710(18) n
O5 P9 . 1_555 1.519(2) n
O6 FE1 . 2_655 2.1055(14) n
O6 NI2 . 2_655 2.1055(14) n
O6 FE3 . 1_555 2.1069(18) n
O6 NI4 . 1_555 2.1069(18) n
O6 P9 . -2_566 1.526(2) n
O7 FE3 . 1_555 2.172(2) n
O7 FE3 . 2_555 2.0138(17) n
O7 NI4 . 1_555 2.172(2) n
O7 NI4 . 2_555 2.0138(17) n
O7 P9 . 1_555 1.527(2) n
O8 FE1 . 1_555 2.1131(15) n
O8 NI2 . 1_555 2.1131(15) n
O8 FE3 . 1_555 2.3679(19) n
O8 FE3 . 2_655 2.0808(19) n
O8 NI4 . 1_555 2.3679(19) n
O8 NI4 . 2_655 2.0808(19) n
O8 P9 . 1_555 1.575(2) n
P9 FE1 . 1_555 2.6810(17) n
P9 NI2 . 1_555 2.6810(17) n
P9 FE3 . 1_555 2.862(2) n
P9 NI4 . 1_555 2.862(2) n
P9 O5 . 1_555 1.519(2) n
P9 O6 . -2_565 1.526(2) n
P9 O7 . 1_555 1.527(2) n
P9 O8 . 1_555 1.575(2) n