The material described by Zr2Mn12GaSn11 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent Ga(1), two equivalent Sn(1), and three equivalent Sn(6) atoms to form distorted ZrGa3Sn5 hexagonal bipyramids that share corners with three equivalent Ga(1)Zr3Mn6Sn3 cuboctahedra, corners with three equivalent Sn(6)Zr3Mn6Ga3 cuboctahedra, edges with three equivalent Ga(1)Zr3Mn6Sn3 cuboctahedra, edges with three equivalent Sn(6)Zr3Mn6Ga3 cuboctahedra, and edges with six equivalent Zr(1)Ga3Sn5 hexagonal bipyramids. In the second Zr site, Zr(2) is bonded to two equivalent Sn(2), three equivalent Sn(5), and three equivalent Sn(7) atoms to form edge-sharing ZrSn8 hexagonal bipyramids. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one Ga(1), one Sn(3), one Sn(4), one Sn(6), and two equivalent Sn(1) atoms. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one Sn(3), one Sn(4), one Sn(5), one Sn(7), and two equivalent Sn(2) atoms. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to one Ga(1), one Sn(3), one Sn(4), one Sn(6), and two equivalent Sn(1) atoms. In the fourth Mn site, Mn(4) is bonded in a 6-coordinate geometry to one Sn(3), one Sn(4), one Sn(5), one Sn(7), and two equivalent Sn(2) atoms. Ga(1) is bonded to three equivalent Zr(1), two equivalent Mn(3), four equivalent Mn(1), and three equivalent Sn(6) atoms to form distorted GaZr3Mn6Sn3 cuboctahedra that share corners with three equivalent Sn(6)Zr3Mn6Ga3 cuboctahedra, corners with three equivalent Zr(1)Ga3Sn5 hexagonal bipyramids, edges with six equivalent Ga(1)Zr3Mn6Sn3 cuboctahedra, edges with three equivalent Zr(1)Ga3Sn5 hexagonal bipyramids, and faces with three equivalent Sn(6)Zr3Mn6Ga3 cuboctahedra. There are seven inequivalent Sn sites. In the first Sn site, Sn(3) is bonded in a 6-coordinate geometry to one Mn(3), one Mn(4), two equivalent Mn(1), and two equivalent Mn(2) atoms. In the second Sn site, Sn(4) is bonded in a 6-coordinate geometry to one Mn(3), one Mn(4), two equivalent Mn(1), and two equivalent Mn(2) atoms. In the third Sn site, Sn(5) is bonded in a 9-coordinate geometry to three equivalent Zr(2), two equivalent Mn(4), and four equivalent Mn(2) atoms. In the fourth Sn site, Sn(6) is bonded to three equivalent Zr(1), two equivalent Mn(3), four equivalent Mn(1), and three equivalent Ga(1) atoms to form distorted SnZr3Mn6Ga3 cuboctahedra that share corners with three equivalent Ga(1)Zr3Mn6Sn3 cuboctahedra, corners with three equivalent Zr(1)Ga3Sn5 hexagonal bipyramids, edges with six equivalent Sn(6)Zr3Mn6Ga3 cuboctahedra, edges with three equivalent Zr(1)Ga3Sn5 hexagonal bipyramids, and faces with three equivalent Ga(1)Zr3Mn6Sn3 cuboctahedra. In the fifth Sn site, Sn(7) is bonded in a 9-coordinate geometry to three equivalent Zr(2), two equivalent Mn(4), and four equivalent Mn(2) atoms. In the sixth Sn site, Sn(1) is bonded in a 7-coordinate geometry to one Zr(1), two equivalent Mn(3), and four equivalent Mn(1) atoms. In the seventh Sn site, Sn(2) is bonded in a 7-coordinate geometry to one Zr(2), two equivalent Mn(4), and four equivalent Mn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr2Mn12GaSn11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.372
_cell_length_b   5.374
_cell_length_c   17.858
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.158
_symmetry_Int_Tables_number   1
_cell_volume   447.263
_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
  Zr  Zr0  1  1.000  0.000  0.250  1.0
  Zr  Zr1  1  1.000  0.000  0.750  1.0
  Mn  Mn2  1  0.504  0.992  0.130  1.0
  Mn  Mn3  1  0.500  0.000  0.625  1.0
  Mn  Mn4  1  0.992  0.504  0.130  1.0
  Mn  Mn5  1  0.000  0.500  0.625  1.0
  Mn  Mn6  1  0.504  0.504  0.130  1.0
  Mn  Mn7  1  0.500  0.500  0.625  1.0
  Mn  Mn8  1  0.504  0.992  0.370  1.0
  Mn  Mn9  1  0.500  0.000  0.875  1.0
  Mn  Mn10  1  0.992  0.504  0.370  1.0
  Mn  Mn11  1  0.000  0.500  0.875  1.0
  Mn  Mn12  1  0.504  0.504  0.370  1.0
  Mn  Mn13  1  0.500  0.500  0.875  1.0
  Ga  Ga14  1  0.667  0.666  0.250  1.0
  Sn  Sn15  1  0.000  1.000  0.086  1.0
  Sn  Sn16  1  0.000  1.000  0.585  1.0
  Sn  Sn17  1  0.000  1.000  0.414  1.0
  Sn  Sn18  1  0.000  1.000  0.915  1.0
  Sn  Sn19  1  0.666  0.667  0.001  1.0
  Sn  Sn20  1  0.666  0.667  0.499  1.0
  Sn  Sn21  1  0.333  0.333  0.003  1.0
  Sn  Sn22  1  0.333  0.333  0.497  1.0
  Sn  Sn23  1  0.666  0.667  0.750  1.0
  Sn  Sn24  1  0.333  0.334  0.250  1.0
  Sn  Sn25  1  0.334  0.333  0.750  1.0
[/CIF]
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The material described by Zr2Mn12GaSn11 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent Ga(1), two equivalent Sn(1), and three equivalent Sn(6) atoms to form distorted ZrGa3Sn5 hexagonal bipyramids that share corners with three equivalent Ga(1)Zr3Mn6Sn3 cuboctahedra, corners with three equivalent Sn(6)Zr3Mn6Ga3 cuboctahedra, edges with three equivalent Ga(1)Zr3Mn6Sn3 cuboctahedra, edges with three equivalent Sn(6)Zr3Mn6Ga3 cuboctahedra, and edges with six equivalent Zr(1)Ga3Sn5 hexagonal bipyramids. In the second Zr site, Zr(2) is bonded to two equivalent Sn(2), three equivalent Sn(5), and three equivalent Sn(7) atoms to form edge-sharing ZrSn8 hexagonal bipyramids. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one Ga(1), one Sn(3), one Sn(4), one Sn(6), and two equivalent Sn(1) atoms. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one Sn(3), one Sn(4), one Sn(5), one Sn(7), and two equivalent Sn(2) atoms. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to one Ga(1), one Sn(3), one Sn(4), one Sn(6), and two equivalent Sn(1) atoms. In the fourth Mn site, Mn(4) is bonded in a 6-coordinate geometry to one Sn(3), one Sn(4), one Sn(5), one Sn(7), and two equivalent Sn(2) atoms. Ga(1) is bonded to three equivalent Zr(1), two equivalent Mn(3), four equivalent Mn(1), and three equivalent Sn(6) atoms to form distorted GaZr3Mn6Sn3 cuboctahedra that share corners with three equivalent Sn(6)Zr3Mn6Ga3 cuboctahedra, corners with three equivalent Zr(1)Ga3Sn5 hexagonal bipyramids, edges with six equivalent Ga(1)Zr3Mn6Sn3 cuboctahedra, edges with three equivalent Zr(1)Ga3Sn5 hexagonal bipyramids, and faces with three equivalent Sn(6)Zr3Mn6Ga3 cuboctahedra. There are seven inequivalent Sn sites. In the first Sn site, Sn(3) is bonded in a 6-coordinate geometry to one Mn(3), one Mn(4), two equivalent Mn(1), and two equivalent Mn(2) atoms. In the second Sn site, Sn(4) is bonded in a 6-coordinate geometry to one Mn(3), one Mn(4), two equivalent Mn(1), and two equivalent Mn(2) atoms. In the third Sn site, Sn(5) is bonded in a 9-coordinate geometry to three equivalent Zr(2), two equivalent Mn(4), and four equivalent Mn(2) atoms. In the fourth Sn site, Sn(6) is bonded to three equivalent Zr(1), two equivalent Mn(3), four equivalent Mn(1), and three equivalent Ga(1) atoms to form distorted SnZr3Mn6Ga3 cuboctahedra that share corners with three equivalent Ga(1)Zr3Mn6Sn3 cuboctahedra, corners with three equivalent Zr(1)Ga3Sn5 hexagonal bipyramids, edges with six equivalent Sn(6)Zr3Mn6Ga3 cuboctahedra, edges with three equivalent Zr(1)Ga3Sn5 hexagonal bipyramids, and faces with three equivalent Ga(1)Zr3Mn6Sn3 cuboctahedra. In the fifth Sn site, Sn(7) is bonded in a 9-coordinate geometry to three equivalent Zr(2), two equivalent Mn(4), and four equivalent Mn(2) atoms. In the sixth Sn site, Sn(1) is bonded in a 7-coordinate geometry to one Zr(1), two equivalent Mn(3), and four equivalent Mn(1) atoms. In the seventh Sn site, Sn(2) is bonded in a 7-coordinate geometry to one Zr(2), two equivalent Mn(4), and four equivalent Mn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr2Mn12GaSn11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.372
_cell_length_b   5.374
_cell_length_c   17.858
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.158
_symmetry_Int_Tables_number   1
_cell_volume   447.263
_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
  Zr  Zr0  1  1.000  0.000  0.250  1.0
  Zr  Zr1  1  1.000  0.000  0.750  1.0
  Mn  Mn2  1  0.504  0.992  0.130  1.0
  Mn  Mn3  1  0.500  0.000  0.625  1.0
  Mn  Mn4  1  0.992  0.504  0.130  1.0
  Mn  Mn5  1  0.000  0.500  0.625  1.0
  Mn  Mn6  1  0.504  0.504  0.130  1.0
  Mn  Mn7  1  0.500  0.500  0.625  1.0
  Mn  Mn8  1  0.504  0.992  0.370  1.0
  Mn  Mn9  1  0.500  0.000  0.875  1.0
  Mn  Mn10  1  0.992  0.504  0.370  1.0
  Mn  Mn11  1  0.000  0.500  0.875  1.0
  Mn  Mn12  1  0.504  0.504  0.370  1.0
  Mn  Mn13  1  0.500  0.500  0.875  1.0
  Ga  Ga14  1  0.667  0.666  0.250  1.0
  Sn  Sn15  1  0.000  1.000  0.086  1.0
  Sn  Sn16  1  0.000  1.000  0.585  1.0
  Sn  Sn17  1  0.000  1.000  0.414  1.0
  Sn  Sn18  1  0.000  1.000  0.915  1.0
  Sn  Sn19  1  0.666  0.667  0.001  1.0
  Sn  Sn20  1  0.666  0.667  0.499  1.0
  Sn  Sn21  1  0.333  0.333  0.003  1.0
  Sn  Sn22  1  0.333  0.333  0.497  1.0
  Sn  Sn23  1  0.666  0.667  0.750  1.0
  Sn  Sn24  1  0.333  0.334  0.250  1.0
  Sn  Sn25  1  0.334  0.333  0.750  1.0
[/CIF]
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