#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/00/2300035.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2300035
loop_
_publ_author_name
'Henry, Paul F.'
'Weller, Mark T.'
'Wilson, Chick C.'
_publ_section_title
;
 Determination of the cation distribution in Fe₂Ni(PO₄)₂ using
 isotopic substitution and powder neutron diffraction
;
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1361
_journal_page_last               1367
_journal_paper_doi               10.1107/S0021889803017515
_journal_volume                  36
_journal_year                    2003
_chemical_formula_sum            'Fe Ni0.5 O4 P'
_chemical_formula_weight         180.17
_chemical_name_systematic        ' ?'
_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                     292.6209(18)
_cod_data_source_file            he0320.cif
_cod_data_source_block           MULTI_phase_1
_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 

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).

'_geom_angle_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 (68 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        292.62106
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Fe1.00 Ni0.50 O4 P'
_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_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_
_atom_type_symbol
FE
NI
O
P
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 FE1 O5 1_545 -1_665 180.0 n
O5 FE1 O6 1_545 2_645 87.34(4) n
O5 FE1 O6 1_545 -2_565 92.66(4) n
O5 FE1 O8 1_545 1_555 83.68(4) n
O5 FE1 O8 1_545 -1_655 96.32(4) n
O5 FE1 O6 -1_665 2_645 92.66(4) n
O5 FE1 O6 -1_665 -2_565 87.34(4) n
O5 FE1 O8 -1_665 1_555 96.32(4) n
O5 FE1 O8 -1_665 -1_655 83.68(4) n
O6 FE1 O6 2_645 -2_565 180.0 n
O6 FE1 O8 2_645 1_555 109.92(3) n
O6 FE1 O8 2_645 -1_655 70.08(3) n
O6 FE1 O8 -2_565 1_555 70.08(3) n
O6 FE1 O8 -2_565 -1_655 109.92(3) n
O8 FE1 O8 1_555 -1_655 180.0 n
O5 NI2 O5 1_545 -1_665 180.0 n
O5 NI2 O6 1_545 2_645 87.34(4) n
O5 NI2 O6 1_545 -2_565 92.66(4) n
O5 NI2 O8 1_545 1_555 83.68(4) n
O5 NI2 O8 1_545 -1_655 96.32(4) n
O5 NI2 O6 -1_665 2_645 92.66(4) n
O5 NI2 O6 -1_665 -2_565 87.34(4) n
O5 NI2 O8 -1_665 1_555 96.32(4) n
O5 NI2 O8 -1_665 -1_655 83.68(4) n
O6 NI2 O6 2_645 -2_565 180.0 n
O6 NI2 O8 2_645 1_555 109.92(3) n
O6 NI2 O8 2_645 -1_655 70.08(3) n
O6 NI2 O8 -2_565 1_555 70.08(3) n
O6 NI2 O8 -2_565 -1_655 109.92(3) n
O8 NI2 O8 1_555 -1_655 180.0 n
O6 FE3 O7 1_555 2_545 91.97(4) n
O6 FE3 O8 1_555 2_645 85.99(4) n
O7 FE3 O8 2_545 2_645 121.35(4) n
O6 NI4 O7 1_555 2_545 91.97(4) n
O6 NI4 O8 1_555 2_645 85.99(4) n
O7 NI4 O8 2_545 2_645 121.35(4) n
FE1 O5 NI2 1_565 1_565 0.0 n
FE1 O5 P9 1_565 1_555 126.87(7) n
NI2 O5 P9 1_565 1_555 126.87(7) n
FE1 O6 NI2 2_655 2_655 0.0 n
FE1 O6 FE3 2_655 1_555 121.85(5) n
FE1 O6 NI4 2_655 1_555 121.85(5) n
FE1 O6 P9 2_655 -2_566 93.75(5) n
NI2 O6 FE3 2_655 1_555 121.85(5) n
NI2 O6 NI4 2_655 1_555 121.85(5) n
NI2 O6 P9 2_655 -2_566 93.75(5) n
FE3 O6 NI4 1_555 1_555 0.0 n
FE3 O6 P9 1_555 -2_566 130.54(6) n
NI4 O6 P9 1_555 -2_566 130.54(6) n
FE3 O7 NI4 2_555 2_555 0.0 n
FE3 O7 P9 2_555 1_555 132.24(6) n
NI4 O7 P9 2_555 1_555 132.24(6) n
FE1 O8 NI2 1_555 1_555 0.0 n
FE1 O8 FE3 1_555 2_655 115.56(4) n
FE1 O8 NI4 1_555 2_655 115.56(4) n
FE1 O8 P9 1_555 1_555 92.19(5) n
NI2 O8 FE3 1_555 2_655 115.56(4) n
NI2 O8 NI4 1_555 2_655 115.56(4) n
NI2 O8 P9 1_555 1_555 92.19(5) n
FE3 O8 NI4 2_655 2_655 0.0 n
FE3 O8 P9 2_655 1_555 124.96(6) n
NI4 O8 P9 2_655 1_555 124.96(6) n
O5 P9 O6 1_555 -2_565 112.69(7) n
O5 P9 O7 1_555 1_555 112.19(8) n
O5 P9 O8 1_555 1_555 112.55(8) n
O6 P9 O7 -2_565 1_555 112.89(7) n
O6 P9 O8 -2_565 1_555 102.56(7) n
O7 P9 O8 1_555 1_555 103.18(7) n
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
