The compound described by ZrMnNi1.0 crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); three equivalent Mn(1); four equivalent Mn(2); one Ni(3); two equivalent Ni(1); and two equivalent Ni(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), two equivalent Mn(2), three equivalent Mn(1), one Ni(1), two equivalent Ni(3), and four equivalent Ni(2) atoms. In the third Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), two equivalent Mn(2), three equivalent Mn(1), one Ni(1), two equivalent Ni(3), and four equivalent Ni(2) atoms. In the fourth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); three equivalent Mn(1); four equivalent Mn(2); one Ni(3); two equivalent Ni(1); and two equivalent Ni(2) atoms. In the fifth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), two equivalent Mn(2), three equivalent Mn(1), one Ni(1), two equivalent Ni(3), and four equivalent Ni(2) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent Zr(1); three Zr(2,2); two equivalent Mn(2); one Ni(1); one Ni(3); and two equivalent Ni(2) atoms to form distorted MnZr6Mn2Ni4 cuboctahedra that share corners with two equivalent Ni(3)Zr6Mn2Ni4 cuboctahedra, corners with two equivalent Ni(1)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(2)Zr6Mn4Ni2 cuboctahedra, corners with four equivalent Ni(2)Zr6Mn2Ni4 cuboctahedra, edges with six equivalent Mn(1)Zr6Mn2Ni4 cuboctahedra, faces with two equivalent Mn(1)Zr6Mn2Ni4 cuboctahedra, faces with three equivalent Ni(3)Zr6Mn2Ni4 cuboctahedra, faces with three equivalent Ni(1)Zr6Mn6 cuboctahedra, faces with six equivalent Mn(2)Zr6Mn4Ni2 cuboctahedra, and faces with six equivalent Ni(2)Zr6Mn2Ni4 cuboctahedra. In the second Mn site, Mn(2) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Mn(1); two equivalent Mn(2); and two equivalent Ni(1) atoms to form distorted MnZr6Mn4Ni2 cuboctahedra that share corners with four equivalent Mn(1)Zr6Mn2Ni4 cuboctahedra, corners with four equivalent Mn(2)Zr6Mn4Ni2 cuboctahedra, corners with four equivalent Ni(3)Zr6Mn2Ni4 cuboctahedra, corners with six equivalent Ni(2)Zr6Mn2Ni4 cuboctahedra, edges with two equivalent Mn(2)Zr6Mn4Ni2 cuboctahedra, edges with four equivalent Ni(2)Zr6Mn2Ni4 cuboctahedra, faces with two equivalent Ni(2)Zr6Mn2Ni4 cuboctahedra, faces with two equivalent Ni(3)Zr6Mn2Ni4 cuboctahedra, faces with four equivalent Mn(2)Zr6Mn4Ni2 cuboctahedra, faces with four equivalent Ni(1)Zr6Mn6 cuboctahedra, and faces with six equivalent Mn(1)Zr6Mn2Ni4 cuboctahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Mn(1); and four equivalent Mn(2) atoms to form NiZr6Mn6 cuboctahedra that share corners with two equivalent Ni(3)Zr6Mn2Ni4 cuboctahedra, corners with four equivalent Mn(1)Zr6Mn2Ni4 cuboctahedra, corners with four equivalent Ni(1)Zr6Mn6 cuboctahedra, corners with eight equivalent Ni(2)Zr6Mn2Ni4 cuboctahedra, edges with two equivalent Ni(1)Zr6Mn6 cuboctahedra, edges with four equivalent Ni(3)Zr6Mn2Ni4 cuboctahedra, faces with four equivalent Ni(2)Zr6Mn2Ni4 cuboctahedra, faces with six equivalent Mn(1)Zr6Mn2Ni4 cuboctahedra, and faces with eight equivalent Mn(2)Zr6Mn4Ni2 cuboctahedra. In the second Ni site, Ni(2) is bonded to two Zr(1,1); four Zr(2,2,2); two equivalent Mn(1); two equivalent Ni(2); and two equivalent Ni(3) atoms to form distorted NiZr6Mn2Ni4 cuboctahedra that share corners with four equivalent Mn(1)Zr6Mn2Ni4 cuboctahedra, corners with four equivalent Ni(2)Zr6Mn2Ni4 cuboctahedra, corners with four equivalent Ni(1)Zr6Mn6 cuboctahedra, corners with six equivalent Mn(2)Zr6Mn4Ni2 cuboctahedra, edges with two equivalent Ni(2)Zr6Mn2Ni4 cuboctahedra, edges with four equivalent Mn(2)Zr6Mn4Ni2 cuboctahedra, faces with two equivalent Mn(2)Zr6Mn4Ni2 cuboctahedra, faces with two equivalent Ni(1)Zr6Mn6 cuboctahedra, faces with four equivalent Ni(2)Zr6Mn2Ni4 cuboctahedra, faces with four equivalent Ni(3)Zr6Mn2Ni4 cuboctahedra, and faces with six equivalent Mn(1)Zr6Mn2Ni4 cuboctahedra. In the third Ni site, Ni(3) is bonded to two Zr(1,1); four Zr(2,2); two equivalent Mn(1); and four equivalent Ni(2) atoms to form distorted NiZr6Mn2Ni4 cuboctahedra that share corners with two equivalent Ni(1)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(1)Zr6Mn2Ni4 cuboctahedra, corners with four equivalent Ni(3)Zr6Mn2Ni4 cuboctahedra, corners with eight equivalent Mn(2)Zr6Mn4Ni2 cuboctahedra, edges with two equivalent Ni(3)Zr6Mn2Ni4 cuboctahedra, edges with four equivalent Ni(1)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(2)Zr6Mn4Ni2 cuboctahedra, faces with six equivalent Mn(1)Zr6Mn2Ni4 cuboctahedra, and faces with eight equivalent Ni(2)Zr6Mn2Ni4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrMnNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.004
_cell_length_b   5.004
_cell_length_c   8.055
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.811
_symmetry_Int_Tables_number   1
_cell_volume   171.393
_cell_formula_units_Z   4
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
  Zr  Zr0  1  0.335  0.665  0.188  1.0
  Zr  Zr1  1  0.664  0.336  0.311  1.0
  Zr  Zr2  1  0.664  0.336  0.689  1.0
  Zr  Zr3  1  0.335  0.665  0.812  1.0
  Mn  Mn4  1  0.004  0.996  0.244  1.0
  Mn  Mn5  1  0.004  0.996  0.756  1.0
  Mn  Mn6  1  0.828  0.667  0.000  1.0
  Mn  Mn7  1  0.333  0.172  0.000  1.0
  Ni  Ni8  1  0.829  0.171  0.000  1.0
  Ni  Ni9  1  0.168  0.332  0.500  1.0
  Ni  Ni10  1  0.668  0.832  0.500  1.0
  Ni  Ni11  1  0.166  0.834  0.500  1.0
[/CIF]
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The compound described by ZrMnNi1.0 crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); three equivalent Mn(1); four equivalent Mn(2); one Ni(3); two equivalent Ni(1); and two equivalent Ni(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), two equivalent Mn(2), three equivalent Mn(1), one Ni(1), two equivalent Ni(3), and four equivalent Ni(2) atoms. In the third Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), two equivalent Mn(2), three equivalent Mn(1), one Ni(1), two equivalent Ni(3), and four equivalent Ni(2) atoms. In the fourth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); three equivalent Mn(1); four equivalent Mn(2); one Ni(3); two equivalent Ni(1); and two equivalent Ni(2) atoms. In the fifth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), two equivalent Mn(2), three equivalent Mn(1), one Ni(1), two equivalent Ni(3), and four equivalent Ni(2) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent Zr(1); three Zr(2,2); two equivalent Mn(2); one Ni(1); one Ni(3); and two equivalent Ni(2) atoms to form distorted MnZr6Mn2Ni4 cuboctahedra that share corners with two equivalent Ni(3)Zr6Mn2Ni4 cuboctahedra, corners with two equivalent Ni(1)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(2)Zr6Mn4Ni2 cuboctahedra, corners with four equivalent Ni(2)Zr6Mn2Ni4 cuboctahedra, edges with six equivalent Mn(1)Zr6Mn2Ni4 cuboctahedra, faces with two equivalent Mn(1)Zr6Mn2Ni4 cuboctahedra, faces with three equivalent Ni(3)Zr6Mn2Ni4 cuboctahedra, faces with three equivalent Ni(1)Zr6Mn6 cuboctahedra, faces with six equivalent Mn(2)Zr6Mn4Ni2 cuboctahedra, and faces with six equivalent Ni(2)Zr6Mn2Ni4 cuboctahedra. In the second Mn site, Mn(2) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Mn(1); two equivalent Mn(2); and two equivalent Ni(1) atoms to form distorted MnZr6Mn4Ni2 cuboctahedra that share corners with four equivalent Mn(1)Zr6Mn2Ni4 cuboctahedra, corners with four equivalent Mn(2)Zr6Mn4Ni2 cuboctahedra, corners with four equivalent Ni(3)Zr6Mn2Ni4 cuboctahedra, corners with six equivalent Ni(2)Zr6Mn2Ni4 cuboctahedra, edges with two equivalent Mn(2)Zr6Mn4Ni2 cuboctahedra, edges with four equivalent Ni(2)Zr6Mn2Ni4 cuboctahedra, faces with two equivalent Ni(2)Zr6Mn2Ni4 cuboctahedra, faces with two equivalent Ni(3)Zr6Mn2Ni4 cuboctahedra, faces with four equivalent Mn(2)Zr6Mn4Ni2 cuboctahedra, faces with four equivalent Ni(1)Zr6Mn6 cuboctahedra, and faces with six equivalent Mn(1)Zr6Mn2Ni4 cuboctahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Mn(1); and four equivalent Mn(2) atoms to form NiZr6Mn6 cuboctahedra that share corners with two equivalent Ni(3)Zr6Mn2Ni4 cuboctahedra, corners with four equivalent Mn(1)Zr6Mn2Ni4 cuboctahedra, corners with four equivalent Ni(1)Zr6Mn6 cuboctahedra, corners with eight equivalent Ni(2)Zr6Mn2Ni4 cuboctahedra, edges with two equivalent Ni(1)Zr6Mn6 cuboctahedra, edges with four equivalent Ni(3)Zr6Mn2Ni4 cuboctahedra, faces with four equivalent Ni(2)Zr6Mn2Ni4 cuboctahedra, faces with six equivalent Mn(1)Zr6Mn2Ni4 cuboctahedra, and faces with eight equivalent Mn(2)Zr6Mn4Ni2 cuboctahedra. In the second Ni site, Ni(2) is bonded to two Zr(1,1); four Zr(2,2,2); two equivalent Mn(1); two equivalent Ni(2); and two equivalent Ni(3) atoms to form distorted NiZr6Mn2Ni4 cuboctahedra that share corners with four equivalent Mn(1)Zr6Mn2Ni4 cuboctahedra, corners with four equivalent Ni(2)Zr6Mn2Ni4 cuboctahedra, corners with four equivalent Ni(1)Zr6Mn6 cuboctahedra, corners with six equivalent Mn(2)Zr6Mn4Ni2 cuboctahedra, edges with two equivalent Ni(2)Zr6Mn2Ni4 cuboctahedra, edges with four equivalent Mn(2)Zr6Mn4Ni2 cuboctahedra, faces with two equivalent Mn(2)Zr6Mn4Ni2 cuboctahedra, faces with two equivalent Ni(1)Zr6Mn6 cuboctahedra, faces with four equivalent Ni(2)Zr6Mn2Ni4 cuboctahedra, faces with four equivalent Ni(3)Zr6Mn2Ni4 cuboctahedra, and faces with six equivalent Mn(1)Zr6Mn2Ni4 cuboctahedra. In the third Ni site, Ni(3) is bonded to two Zr(1,1); four Zr(2,2); two equivalent Mn(1); and four equivalent Ni(2) atoms to form distorted NiZr6Mn2Ni4 cuboctahedra that share corners with two equivalent Ni(1)Zr6Mn6 cuboctahedra, corners with four equivalent Mn(1)Zr6Mn2Ni4 cuboctahedra, corners with four equivalent Ni(3)Zr6Mn2Ni4 cuboctahedra, corners with eight equivalent Mn(2)Zr6Mn4Ni2 cuboctahedra, edges with two equivalent Ni(3)Zr6Mn2Ni4 cuboctahedra, edges with four equivalent Ni(1)Zr6Mn6 cuboctahedra, faces with four equivalent Mn(2)Zr6Mn4Ni2 cuboctahedra, faces with six equivalent Mn(1)Zr6Mn2Ni4 cuboctahedra, and faces with eight equivalent Ni(2)Zr6Mn2Ni4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrMnNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.004
_cell_length_b   5.004
_cell_length_c   8.055
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.811
_symmetry_Int_Tables_number   1
_cell_volume   171.393
_cell_formula_units_Z   4
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
  Zr  Zr0  1  0.335  0.665  0.188  1.0
  Zr  Zr1  1  0.664  0.336  0.311  1.0
  Zr  Zr2  1  0.664  0.336  0.689  1.0
  Zr  Zr3  1  0.335  0.665  0.812  1.0
  Mn  Mn4  1  0.004  0.996  0.244  1.0
  Mn  Mn5  1  0.004  0.996  0.756  1.0
  Mn  Mn6  1  0.828  0.667  0.000  1.0
  Mn  Mn7  1  0.333  0.172  0.000  1.0
  Ni  Ni8  1  0.829  0.171  0.000  1.0
  Ni  Ni9  1  0.168  0.332  0.500  1.0
  Ni  Ni10  1  0.668  0.832  0.500  1.0
  Ni  Ni11  1  0.166  0.834  0.500  1.0
[/CIF]
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