The material structure described by NiSn3(OCl)6 crystallizes in the triclinic P-1 space group. Ni(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a square co-planar geometry to two equivalent Cl(1) and two equivalent Cl(3) atoms. In the second Sn site, Sn(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent Cl(2) atoms to form corner-sharing SnCl2O4 octahedra. The corner-sharing octahedral tilt angles range from 15-19°. In the third Sn site, Sn(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles range from 15-19°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Sn(3) and one Cl(3) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Ni(1), one Sn(2), and one Sn(3) atom. In the third O site, O(3) is bonded in a T-shaped geometry to one Ni(1), one Sn(2), and one Sn(3) atom. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Sn(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Sn(2) atom. In the third Cl site, Cl(3) is bonded in a bent 120 degrees geometry to one Sn(1) and one O(1) atom. is represented by the CIF file [CIF]
data_NiSn3(ClO)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.283
_cell_length_b   5.879
_cell_length_c   10.708
_cell_angle_alpha   77.697
_cell_angle_beta   106.700
_cell_angle_gamma   134.143
_symmetry_Int_Tables_number   1
_cell_volume   358.350
_cell_formula_units_Z   1
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
  Ni  Ni0  1  0.000  0.000  0.000  1.0
  Sn  Sn1  1  0.000  0.000  0.500  1.0
  Sn  Sn2  1  0.500  0.500  0.000  1.0
  Sn  Sn3  1  0.000  0.500  0.000  1.0
  Cl  Cl4  1  0.699  0.001  0.489  1.0
  Cl  Cl5  1  0.301  0.999  0.511  1.0
  Cl  Cl6  1  0.400  0.537  0.766  1.0
  Cl  Cl7  1  0.600  0.463  0.234  1.0
  Cl  Cl8  1  0.805  0.534  0.698  1.0
  Cl  Cl9  1  0.195  0.466  0.302  1.0
  O  O10  1  0.985  0.510  0.800  1.0
  O  O11  1  0.015  0.490  0.200  1.0
  O  O12  1  0.777  0.565  0.979  1.0
  O  O13  1  0.223  0.435  0.021  1.0
  O  O14  1  0.784  0.999  0.005  1.0
  O  O15  1  0.216  0.001  0.995  1.0
[/CIF]
.
The material structure described by NiSn3(OCl)6 crystallizes in the triclinic P-1 space group. Ni(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a square co-planar geometry to two equivalent Cl(1) and two equivalent Cl(3) atoms. In the second Sn site, Sn(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent Cl(2) atoms to form corner-sharing SnCl2O4 octahedra. The corner-sharing octahedral tilt angles range from 15-19°. In the third Sn site, Sn(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles range from 15-19°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Sn(3) and one Cl(3) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Ni(1), one Sn(2), and one Sn(3) atom. In the third O site, O(3) is bonded in a T-shaped geometry to one Ni(1), one Sn(2), and one Sn(3) atom. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Sn(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Sn(2) atom. In the third Cl site, Cl(3) is bonded in a bent 120 degrees geometry to one Sn(1) and one O(1) atom. is represented by the CIF file [CIF]
data_NiSn3(ClO)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.283
_cell_length_b   5.879
_cell_length_c   10.708
_cell_angle_alpha   77.697
_cell_angle_beta   106.700
_cell_angle_gamma   134.143
_symmetry_Int_Tables_number   1
_cell_volume   358.350
_cell_formula_units_Z   1
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
  Ni  Ni0  1  0.000  0.000  0.000  1.0
  Sn  Sn1  1  0.000  0.000  0.500  1.0
  Sn  Sn2  1  0.500  0.500  0.000  1.0
  Sn  Sn3  1  0.000  0.500  0.000  1.0
  Cl  Cl4  1  0.699  0.001  0.489  1.0
  Cl  Cl5  1  0.301  0.999  0.511  1.0
  Cl  Cl6  1  0.400  0.537  0.766  1.0
  Cl  Cl7  1  0.600  0.463  0.234  1.0
  Cl  Cl8  1  0.805  0.534  0.698  1.0
  Cl  Cl9  1  0.195  0.466  0.302  1.0
  O  O10  1  0.985  0.510  0.800  1.0
  O  O11  1  0.015  0.490  0.200  1.0
  O  O12  1  0.777  0.565  0.979  1.0
  O  O13  1  0.223  0.435  0.021  1.0
  O  O14  1  0.784  0.999  0.005  1.0
  O  O15  1  0.216  0.001  0.995  1.0
[/CIF]
.