data_2300040 _journal_name_full 'Journal of Applied Crystallography' _journal_year 2003 _journal_volume 36 _journal_page_first 1361 _journal_page_last 1367 _chemical_formula_sum "Fe1.00 Ni0.50 O4 P" _chemical_formula_weight 180.17 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' 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 _cell_length_a 5.994351(10) _cell_length_b 4.724935(9) _cell_length_c 10.369383(18) _cell_angle_alpha 90.0 _cell_angle_beta 90.89100(10) _cell_angle_gamma 90.0 _cell_volume 293.65567 _cell_formula_units_Z 4 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 0.01042 Uani 0.257(14) FE NI2 0.5 0.0 0.0 0.01042 Uani 0.743(14) NI FE3 0.23738(3) -0.02058(5) 0.28099(2) 0.01084 Uani 0.871(7) FE NI4 0.23738(3) -0.02058(5) 0.28100(2) 0.01084 Uani 0.129(7) NI O5 0.27781(6) 0.74823(9) 0.10252(4) 0.01558 Uani 1.0 O O6 0.25542(7) 0.19207(8) 0.46020(4) 0.01418 Uani 1.0 O O7 0.06751(6) 0.31584(8) 0.17846(4) 0.01454 Uani 1.0 O O8 0.47010(7) 0.27457(9) 0.15950(4) 0.01348 Uani 1.0 O P9 0.25969(7) 0.42521(10) 0.09724(5) 0.01281 Uani 1.0 P 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 0.0143(3) 0.0061(3) 0.0108(3) 0.0023(2) 0.00020(18) 0.0012(2) NI2 0.0143(3) 0.0061(3) 0.0108(3) 0.0023(2) 0.00020(18) 0.0012(2) FE3 0.0104(3) 0.0110(3) 0.0111(2) -0.00040(15) -0.00006(13) -0.00225(16) NI4 0.0104(3) 0.0110(3) 0.0111(2) -0.00040(15) -0.00006(13) -0.00225(16) O5 0.0158(3) 0.0187(4) 0.0123(4) -0.0015(3) 0.0010(2) -0.0023(2) O6 0.0178(3) 0.0161(3) 0.0087(4) -0.0025(2) 0.0003(2) -0.0008(2) O7 0.0104(4) 0.0169(3) 0.0164(3) 0.0023(2) 0.0022(2) 0.0032(3) O8 0.0156(3) 0.0092(4) 0.0156(3) 0.0016(3) -0.0019(2) 0.0027(3) P9 0.0151(4) 0.0119(4) 0.0116(4) -0.0028(3) 0.0037(3) -0.0004(3) 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 2.0889(4) N FE1 O5 . -1_665 2.0889(4) N FE1 O6 . 2_645 2.1019(4) N FE1 O6 . -2_565 2.1019(4) N FE1 O8 . 1_555 2.1118(5) N FE1 O8 . -1_655 2.1118(5) N FE1 P9 . 1_555 2.6783(5) N FE1 P9 . -1_655 2.6783(5) N NI2 O5 . 1_545 2.0889(4) N NI2 O5 . -1_665 2.0889(4) N NI2 O6 . 2_645 2.1019(4) N NI2 O6 . -2_565 2.1019(4) N NI2 O8 . 1_555 2.1118(5) N NI2 O8 . -1_655 2.1118(5) N NI2 P9 . 1_555 2.6783(5) N NI2 P9 . -1_655 2.6783(5) N FE3 O5 . 1_545 2.1658(5) N FE3 O6 . 1_555 2.1138(5) N FE3 O7 . 1_555 2.1587(5) N FE3 O7 . 2_545 2.0343(4) N FE3 O8 . 1_555 2.3521(4) N FE3 O8 . 2_645 2.0877(5) N FE3 P9 . 1_555 2.8449(6) N NI4 O5 . 1_545 2.1659(5) N NI4 O6 . 1_555 2.1138(5) N NI4 O7 . 1_555 2.1588(5) N NI4 O7 . 2_545 2.0343(4) N NI4 O8 . 1_555 2.3522(4) N NI4 O8 . 2_645 2.0877(5) N NI4 P9 . 1_555 2.8449(6) N O5 FE1 . 1_565 2.0889(4) N O5 NI2 . 1_565 2.0889(4) N O5 FE3 . 1_565 2.1658(5) N O5 NI4 . 1_565 2.1659(5) N O5 P9 . 1_555 1.5310(6) N O6 FE1 . 2_655 2.1019(4) N O6 NI2 . 2_655 2.1019(4) N O6 FE3 . 1_555 2.1138(5) N O6 NI4 . 1_555 2.1138(5) N O6 P9 . -2_566 1.5250(5) N O7 FE3 . 1_555 2.1587(5) N O7 FE3 . 2_555 2.0343(4) N O7 NI4 . 1_555 2.1588(5) N O7 NI4 . 2_555 2.0343(4) N O7 P9 . 1_555 1.5277(6) N O8 FE1 . 1_555 2.1118(5) N O8 NI2 . 1_555 2.1118(5) N O8 FE3 . 1_555 2.3521(4) N O8 FE3 . 2_655 2.0877(5) N O8 NI4 . 1_555 2.3522(4) N O8 NI4 . 2_655 2.0877(5) N O8 P9 . 1_555 1.5777(6) N P9 FE1 . 1_555 2.6783(5) N P9 NI2 . 1_555 2.6783(5) N P9 FE3 . 1_555 2.8449(6) N P9 NI4 . 1_555 2.8449(6) N P9 O5 . 1_555 1.5310(6) N P9 O6 . -2_565 1.5250(5) N P9 O7 . 1_555 1.5277(6) N P9 O8 . 1_555 1.5777(6) N