The structure described by NiCr5Sn12 is Khatyrkite-derived structured and crystallizes in the orthorhombic C222 space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 10-coordinate geometry to two equivalent Cr(2), two equivalent Sn(1), two equivalent Sn(2), two equivalent Sn(4), and two equivalent Sn(5) atoms. In the second Cr site, Cr(2) is bonded in a 10-coordinate geometry to two equivalent Cr(1), two equivalent Sn(1), two equivalent Sn(2), two equivalent Sn(4), and two equivalent Sn(5) atoms. In the third Cr site, Cr(3) is bonded in a distorted q6 geometry to two equivalent Ni(1), four equivalent Sn(1), and four equivalent Sn(3) atoms. Ni(1) is bonded in a distorted q6 geometry to two equivalent Cr(3), four equivalent Sn(1), and four equivalent Sn(3) atoms. There are five inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 4-coordinate geometry to one Cr(1), one Cr(2), one Cr(3), and one Ni(1) atom. In the second Sn site, Sn(2) is bonded in a 4-coordinate geometry to two equivalent Cr(1) and two equivalent Cr(2) atoms. In the third Sn site, Sn(3) is bonded in a 7-coordinate geometry to two equivalent Cr(3), two equivalent Ni(1), one Sn(4), and two equivalent Sn(3) atoms. In the fourth Sn site, Sn(4) is bonded in a 4-coordinate geometry to two equivalent Cr(1), two equivalent Cr(2), and one Sn(3) atom. In the fifth Sn site, Sn(5) is bonded in a 4-coordinate geometry to two equivalent Cr(1) and two equivalent Cr(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr5NiSn12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.515
_cell_length_b   5.515
_cell_length_c   13.652
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.760
_symmetry_Int_Tables_number   1
_cell_volume   360.476
_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
  Cr  Cr0  1  0.000  0.000  0.169  1.0
  Cr  Cr1  1  0.000  0.000  0.831  1.0
  Cr  Cr2  1  0.500  0.000  0.167  1.0
  Cr  Cr3  1  0.000  0.500  0.833  1.0
  Cr  Cr4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  Sn  Sn6  1  0.168  0.331  0.665  1.0
  Sn  Sn7  1  0.669  0.832  0.335  1.0
  Sn  Sn8  1  0.166  0.834  0.000  1.0
  Sn  Sn9  1  0.832  0.669  0.665  1.0
  Sn  Sn10  1  0.331  0.168  0.335  1.0
  Sn  Sn11  1  0.834  0.166  0.000  1.0
  Sn  Sn12  1  0.500  0.000  0.554  1.0
  Sn  Sn13  1  0.000  0.500  0.223  1.0
  Sn  Sn14  1  0.500  0.500  0.889  1.0
  Sn  Sn15  1  0.500  0.000  0.777  1.0
  Sn  Sn16  1  0.500  0.500  0.111  1.0
  Sn  Sn17  1  0.000  0.500  0.446  1.0
[/CIF]
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The structure described by NiCr5Sn12 is Khatyrkite-derived structured and crystallizes in the orthorhombic C222 space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 10-coordinate geometry to two equivalent Cr(2), two equivalent Sn(1), two equivalent Sn(2), two equivalent Sn(4), and two equivalent Sn(5) atoms. In the second Cr site, Cr(2) is bonded in a 10-coordinate geometry to two equivalent Cr(1), two equivalent Sn(1), two equivalent Sn(2), two equivalent Sn(4), and two equivalent Sn(5) atoms. In the third Cr site, Cr(3) is bonded in a distorted q6 geometry to two equivalent Ni(1), four equivalent Sn(1), and four equivalent Sn(3) atoms. Ni(1) is bonded in a distorted q6 geometry to two equivalent Cr(3), four equivalent Sn(1), and four equivalent Sn(3) atoms. There are five inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 4-coordinate geometry to one Cr(1), one Cr(2), one Cr(3), and one Ni(1) atom. In the second Sn site, Sn(2) is bonded in a 4-coordinate geometry to two equivalent Cr(1) and two equivalent Cr(2) atoms. In the third Sn site, Sn(3) is bonded in a 7-coordinate geometry to two equivalent Cr(3), two equivalent Ni(1), one Sn(4), and two equivalent Sn(3) atoms. In the fourth Sn site, Sn(4) is bonded in a 4-coordinate geometry to two equivalent Cr(1), two equivalent Cr(2), and one Sn(3) atom. In the fifth Sn site, Sn(5) is bonded in a 4-coordinate geometry to two equivalent Cr(1) and two equivalent Cr(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr5NiSn12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.515
_cell_length_b   5.515
_cell_length_c   13.652
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.760
_symmetry_Int_Tables_number   1
_cell_volume   360.476
_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
  Cr  Cr0  1  0.000  0.000  0.169  1.0
  Cr  Cr1  1  0.000  0.000  0.831  1.0
  Cr  Cr2  1  0.500  0.000  0.167  1.0
  Cr  Cr3  1  0.000  0.500  0.833  1.0
  Cr  Cr4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  Sn  Sn6  1  0.168  0.331  0.665  1.0
  Sn  Sn7  1  0.669  0.832  0.335  1.0
  Sn  Sn8  1  0.166  0.834  0.000  1.0
  Sn  Sn9  1  0.832  0.669  0.665  1.0
  Sn  Sn10  1  0.331  0.168  0.335  1.0
  Sn  Sn11  1  0.834  0.166  0.000  1.0
  Sn  Sn12  1  0.500  0.000  0.554  1.0
  Sn  Sn13  1  0.000  0.500  0.223  1.0
  Sn  Sn14  1  0.500  0.500  0.889  1.0
  Sn  Sn15  1  0.500  0.000  0.777  1.0
  Sn  Sn16  1  0.500  0.500  0.111  1.0
  Sn  Sn17  1  0.000  0.500  0.446  1.0
[/CIF]
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