data_2300032 _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 5.98729(5) _cell_length_b 4.71923(4) _cell_length_c 10.35671(8) _cell_angle_alpha 90.0 _cell_angle_beta 90.8886(4) _cell_angle_gamma 90.0 _cell_volume 292.5976 _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 0.02056 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_ _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_ _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