The material described by Sr3NiInO6 crystallizes in the monoclinic C2 space group. There are seven inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(12), two equivalent O(5), and two equivalent O(9) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to two equivalent O(10), two equivalent O(11), two equivalent O(2), and two equivalent O(6) atoms. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(3), one O(4), one O(5), one O(7), one O(8), and one O(9) atom. In the fourth Sr site, Sr(4) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(4), one O(6), one O(7), and one O(8) atom. In the fifth Sr site, Sr(5) is bonded in a 8-coordinate geometry to one O(1), one O(12), one O(3), one O(7), two equivalent O(5), and two equivalent O(9) atoms. In the sixth Sr site, Sr(6) is bonded in a 8-coordinate geometry to one O(11), one O(2), one O(4), one O(8), two equivalent O(10), and two equivalent O(6) atoms. In the seventh Sr site, Sr(7) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(3), one O(4), one O(7), and one O(8) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(11), one O(2), one O(4), one O(6), and one O(7) atom to form NiO6 octahedra that share  a faceface with one In(2)O6 pentagonal pyramid and  a faceface with one In(3)O6 pentagonal pyramid. In the second Ni site, Ni(2) is bonded to one O(1), one O(12), one O(3), one O(5), one O(8), and one O(9) atom to form NiO6 octahedra that share  a faceface with one In(1)O6 pentagonal pyramid and  a faceface with one In(3)O6 pentagonal pyramid. There are three inequivalent In sites. In the first In site, In(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form distorted InO6 pentagonal pyramids that share faces with two equivalent Ni(2)O6 octahedra. In the second In site, In(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form distorted InO6 pentagonal pyramids that share faces with two equivalent Ni(1)O6 octahedra. In the third In site, In(3) is bonded to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom to form distorted InO6 pentagonal pyramids that share  a faceface with one Ni(1)O6 octahedra and  a faceface with one Ni(2)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), one Sr(3), one Sr(5), one Sr(7), one Ni(2), and one In(1) atom to form a mixture of distorted edge, corner, and face-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the second O site, O(2) is bonded to one Sr(2), one Sr(4), one Sr(6), one Sr(7), one Ni(1), and one In(2) atom to form a mixture of distorted edge, corner, and face-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the third O site, O(3) is bonded to one Sr(3), one Sr(4), one Sr(5), one Sr(7), one Ni(2), and one In(1) atom to form a mixture of distorted edge, corner, and face-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the fourth O site, O(4) is bonded to one Sr(3), one Sr(4), one Sr(6), one Sr(7), one Ni(1), and one In(2) atom to form a mixture of distorted edge, corner, and face-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the fifth O site, O(5) is bonded to one Sr(1), one Sr(3), two equivalent Sr(5), one Ni(2), and one In(1) atom to form a mixture of distorted edge, corner, and face-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the sixth O site, O(6) is bonded to one Sr(2), one Sr(4), two equivalent Sr(6), one Ni(1), and one In(2) atom to form a mixture of distorted edge, corner, and face-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the seventh O site, O(7) is bonded to one Sr(3), one Sr(4), one Sr(5), one Sr(7), one Ni(1), and one In(3) atom to form a mixture of distorted edge, corner, and face-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the eighth O site, O(8) is bonded to one Sr(3), one Sr(4), one Sr(6), one Sr(7), one Ni(2), and one In(3) atom to form a mixture of distorted edge, corner, and face-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the ninth O site, O(9) is bonded to one Sr(1), one Sr(3), two equivalent Sr(5), one Ni(2), and one In(3) atom to form a mixture of distorted edge, corner, and face-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the tenth O site, O(10) is bonded to one Sr(2), one Sr(4), two equivalent Sr(6), one Ni(1), and one In(3) atom to form a mixture of distorted edge, corner, and face-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the eleventh O site, O(11) is bonded to one Sr(2), one Sr(3), one Sr(6), one Sr(7), one Ni(1), and one In(3) atom to form a mixture of distorted edge, corner, and face-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the twelfth O site, O(12) is bonded to one Sr(1), one Sr(4), one Sr(5), one Sr(7), one Ni(2), and one In(3) atom to form a mixture of distorted edge, corner, and face-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-67°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3InNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.712
_cell_length_b   6.713
_cell_length_c   6.883
_cell_angle_alpha   91.835
_cell_angle_beta   91.856
_cell_angle_gamma   92.914
_symmetry_Int_Tables_number   1
_cell_volume   309.427
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  In  In0  1  0.247  0.253  0.250  1.0
  In  In1  1  0.753  0.747  0.750  1.0
  Ni  Ni2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  -0.000  1.000  1.000  1.0
  O  O4  1  0.537  0.215  0.413  1.0
  O  O5  1  0.219  0.415  0.546  1.0
  O  O6  1  0.403  0.542  0.208  1.0
  O  O7  1  0.042  0.903  0.708  1.0
  O  O8  1  0.914  0.719  0.046  1.0
  O  O9  1  0.715  0.037  0.913  1.0
  O  O10  1  0.463  0.785  0.587  1.0
  O  O11  1  0.781  0.586  0.454  1.0
  O  O12  1  0.597  0.458  0.792  1.0
  O  O13  1  0.958  0.097  0.292  1.0
  O  O14  1  0.085  0.281  0.955  1.0
  O  O15  1  0.285  0.963  0.087  1.0
  Sr  Sr16  1  0.619  0.881  0.250  1.0
  Sr  Sr17  1  0.881  0.248  0.619  1.0
  Sr  Sr18  1  0.252  0.619  0.881  1.0
  Sr  Sr19  1  0.119  0.752  0.381  1.0
  Sr  Sr20  1  0.748  0.381  0.119  1.0
  Sr  Sr21  1  0.381  0.119  0.750  1.0
[/CIF]
.
The material described by Sr3NiInO6 crystallizes in the monoclinic C2 space group. There are seven inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(12), two equivalent O(5), and two equivalent O(9) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to two equivalent O(10), two equivalent O(11), two equivalent O(2), and two equivalent O(6) atoms. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(3), one O(4), one O(5), one O(7), one O(8), and one O(9) atom. In the fourth Sr site, Sr(4) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(4), one O(6), one O(7), and one O(8) atom. In the fifth Sr site, Sr(5) is bonded in a 8-coordinate geometry to one O(1), one O(12), one O(3), one O(7), two equivalent O(5), and two equivalent O(9) atoms. In the sixth Sr site, Sr(6) is bonded in a 8-coordinate geometry to one O(11), one O(2), one O(4), one O(8), two equivalent O(10), and two equivalent O(6) atoms. In the seventh Sr site, Sr(7) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(3), one O(4), one O(7), and one O(8) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(11), one O(2), one O(4), one O(6), and one O(7) atom to form NiO6 octahedra that share  a faceface with one In(2)O6 pentagonal pyramid and  a faceface with one In(3)O6 pentagonal pyramid. In the second Ni site, Ni(2) is bonded to one O(1), one O(12), one O(3), one O(5), one O(8), and one O(9) atom to form NiO6 octahedra that share  a faceface with one In(1)O6 pentagonal pyramid and  a faceface with one In(3)O6 pentagonal pyramid. There are three inequivalent In sites. In the first In site, In(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form distorted InO6 pentagonal pyramids that share faces with two equivalent Ni(2)O6 octahedra. In the second In site, In(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form distorted InO6 pentagonal pyramids that share faces with two equivalent Ni(1)O6 octahedra. In the third In site, In(3) is bonded to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom to form distorted InO6 pentagonal pyramids that share  a faceface with one Ni(1)O6 octahedra and  a faceface with one Ni(2)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), one Sr(3), one Sr(5), one Sr(7), one Ni(2), and one In(1) atom to form a mixture of distorted edge, corner, and face-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the second O site, O(2) is bonded to one Sr(2), one Sr(4), one Sr(6), one Sr(7), one Ni(1), and one In(2) atom to form a mixture of distorted edge, corner, and face-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the third O site, O(3) is bonded to one Sr(3), one Sr(4), one Sr(5), one Sr(7), one Ni(2), and one In(1) atom to form a mixture of distorted edge, corner, and face-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the fourth O site, O(4) is bonded to one Sr(3), one Sr(4), one Sr(6), one Sr(7), one Ni(1), and one In(2) atom to form a mixture of distorted edge, corner, and face-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the fifth O site, O(5) is bonded to one Sr(1), one Sr(3), two equivalent Sr(5), one Ni(2), and one In(1) atom to form a mixture of distorted edge, corner, and face-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the sixth O site, O(6) is bonded to one Sr(2), one Sr(4), two equivalent Sr(6), one Ni(1), and one In(2) atom to form a mixture of distorted edge, corner, and face-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the seventh O site, O(7) is bonded to one Sr(3), one Sr(4), one Sr(5), one Sr(7), one Ni(1), and one In(3) atom to form a mixture of distorted edge, corner, and face-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the eighth O site, O(8) is bonded to one Sr(3), one Sr(4), one Sr(6), one Sr(7), one Ni(2), and one In(3) atom to form a mixture of distorted edge, corner, and face-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the ninth O site, O(9) is bonded to one Sr(1), one Sr(3), two equivalent Sr(5), one Ni(2), and one In(3) atom to form a mixture of distorted edge, corner, and face-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the tenth O site, O(10) is bonded to one Sr(2), one Sr(4), two equivalent Sr(6), one Ni(1), and one In(3) atom to form a mixture of distorted edge, corner, and face-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the eleventh O site, O(11) is bonded to one Sr(2), one Sr(3), one Sr(6), one Sr(7), one Ni(1), and one In(3) atom to form a mixture of distorted edge, corner, and face-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the twelfth O site, O(12) is bonded to one Sr(1), one Sr(4), one Sr(5), one Sr(7), one Ni(2), and one In(3) atom to form a mixture of distorted edge, corner, and face-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-67°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3InNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.712
_cell_length_b   6.713
_cell_length_c   6.883
_cell_angle_alpha   91.835
_cell_angle_beta   91.856
_cell_angle_gamma   92.914
_symmetry_Int_Tables_number   1
_cell_volume   309.427
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  In  In0  1  0.247  0.253  0.250  1.0
  In  In1  1  0.753  0.747  0.750  1.0
  Ni  Ni2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  -0.000  1.000  1.000  1.0
  O  O4  1  0.537  0.215  0.413  1.0
  O  O5  1  0.219  0.415  0.546  1.0
  O  O6  1  0.403  0.542  0.208  1.0
  O  O7  1  0.042  0.903  0.708  1.0
  O  O8  1  0.914  0.719  0.046  1.0
  O  O9  1  0.715  0.037  0.913  1.0
  O  O10  1  0.463  0.785  0.587  1.0
  O  O11  1  0.781  0.586  0.454  1.0
  O  O12  1  0.597  0.458  0.792  1.0
  O  O13  1  0.958  0.097  0.292  1.0
  O  O14  1  0.085  0.281  0.955  1.0
  O  O15  1  0.285  0.963  0.087  1.0
  Sr  Sr16  1  0.619  0.881  0.250  1.0
  Sr  Sr17  1  0.881  0.248  0.619  1.0
  Sr  Sr18  1  0.252  0.619  0.881  1.0
  Sr  Sr19  1  0.119  0.752  0.381  1.0
  Sr  Sr20  1  0.748  0.381  0.119  1.0
  Sr  Sr21  1  0.381  0.119  0.750  1.0
[/CIF]
.