#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2300033.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_2300033
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1361
_journal_page_last               1367
_journal_volume                  36
_journal_year                    2003
_chemical_formula_sum            'Fe3 O8 P2'
_chemical_formula_weight         357.48
_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                 99.348(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.8828(3)
_cell_length_b                   11.1738(3)
_cell_length_c                   6.14402(18)
_cell_volume                     601.72443
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_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 (48 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2300033
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 0.028(6) 0.019(5) 0.049(7) 0.003(5) -0.010(5) -0.001(5)
FE2 0.051(8) 0.030(6) 0.058(8) 0.019(5) 0.008(6) -0.009(6)
FE3 0.037(6) 0.030(6) 0.048(7) 0.000(6) 0.000(5) 0.004(6)
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 0.9276(9) 0.1168(6) 0.8692(12) 0.03344 Uani 1.0 FE
FE2 0.7235(9) 0.0811(6) 0.3308(14) 0.0464 Uani 1.0 FE
FE3 0.3631(8) 0.1939(7) 0.1221(13) 0.03901 Uani 1.0 FE
P4 0.0946(15) 0.1360(11) 0.389(2) 0.037(3) Uiso 1.0 P
P5 0.6047(16) 0.0889(11) 0.803(3) 0.037(3) Uiso 1.0 P
O6 0.076(3) 0.065(2) 0.174(3) 0.021(3) Uiso 1.0 O
O7 0.481(2) 0.1806(19) 0.826(4) 0.021(3) Uiso 1.0 O
O8 0.9463(19) 0.2035(19) 0.396(4) 0.021(3) Uiso 1.0 O
O9 0.698(2) 0.122(2) 0.625(3) 0.021(3) Uiso 1.0 O
O10 0.226(2) 0.2233(17) 0.381(4) 0.021(3) Uiso 1.0 O
O11 0.720(2) 0.090(2) 0.017(3) 0.021(3) Uiso 1.0 O
O12 0.131(3) 0.0600(19) 0.598(3) 0.021(3) Uiso 1.0 O
O13 0.530(3) -0.0337(14) 0.760(4) 0.021(3) Uiso 1.0 O
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 P5 . 1_555 2.848(17) n
FE1 O6 . 1_656 2.19(2) n
FE1 O6 . -1_656 2.05(2) n
FE1 O8 . -2_566 2.02(2) n
FE1 O9 . 1_555 2.33(2) n
FE1 O11 . 1_556 2.21(3) n
FE2 O8 . 1_555 2.39(2) n
FE2 O9 . 1_555 1.91(2) n
FE2 O11 . 1_555 1.93(2) n
FE2 O12 . -1_656 2.04(2) n
FE2 O13 . -1_656 2.29(2) n
FE3 O7 . 1_554 2.25(2) n
FE3 O7 . -2_565 2.05(2) n
FE3 O10 . 1_555 2.18(2) n
FE3 O10 . -2_565 1.99(2) n
FE3 O13 . -1_656 2.10(2) n
P4 O6 . 1_555 1.526(2) n
P4 O8 . 1_455 1.525(2) n
P4 O10 . 1_555 1.525(2) n
P4 O12 . 1_555 1.526(2) n
P5 FE1 . 1_555 2.848(17) n
P5 O7 . 1_555 1.525(2) n
P5 O9 . 1_555 1.525(2) n
P5 O11 . 1_556 1.525(2) n
P5 O13 . 1_555 1.525(2) n
O6 FE1 . 1_454 2.19(2) n
O6 FE1 . -1_656 2.05(2) n
O6 P4 . 1_555 1.526(2) n
O7 FE3 . 1_556 2.25(2) n
O7 FE3 . -2_566 2.05(2) n
O7 P5 . 1_555 1.525(2) n
O8 FE1 . -2_565 2.02(2) n
O8 FE2 . 1_555 2.39(2) n
O8 P4 . 1_655 1.525(2) n
O9 FE1 . 1_555 2.33(2) n
O9 FE2 . 1_555 1.91(2) n
O9 P5 . 1_555 1.525(2) n
O10 FE3 . 1_555 2.18(2) n
O10 FE3 . -2_566 1.99(2) n
O10 P4 . 1_555 1.525(2) n
O11 FE1 . 1_554 2.21(3) n
O11 FE2 . 1_555 1.93(2) n
O11 P5 . 1_554 1.525(2) n
O12 FE2 . -1_656 2.04(2) n
O12 P4 . 1_555 1.526(2) n
O13 FE2 . -1_656 2.29(2) n
O13 FE3 . -1_656 2.10(2) n
O13 P5 . 1_555 1.525(2) n