The material described by ZrMn3 crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded to twelve Mn(1,1) atoms to form ZrMn12 cuboctahedra that share corners with six equivalent Zr(1)Mn12 cuboctahedra; corners with twelve Mn(1,1)Zr4Mn8 cuboctahedra; edges with eighteen Mn(1,1)Zr4Mn8 cuboctahedra; faces with eight equivalent Zr(1)Mn12 cuboctahedra; and faces with twelve Mn(1,1)Zr4Mn8 cuboctahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to four equivalent Zr(1) and eight Mn(1,1) atoms to form distorted MnZr4Mn8 cuboctahedra that share corners with four equivalent Zr(1)Mn12 cuboctahedra; corners with fourteen equivalent Mn(1)Zr4Mn8 cuboctahedra; edges with six equivalent Zr(1)Mn12 cuboctahedra; edges with twelve Mn(1,1)Zr4Mn8 cuboctahedra; faces with four equivalent Zr(1)Mn12 cuboctahedra; and faces with sixteen Mn(1,1)Zr4Mn8 cuboctahedra. In the second Mn site, Mn(1) is bonded to four equivalent Zr(1) and eight equivalent Mn(1) atoms to form distorted MnZr4Mn8 cuboctahedra that share corners with four equivalent Zr(1)Mn12 cuboctahedra; corners with fourteen Mn(1,1)Zr4Mn8 cuboctahedra; edges with six equivalent Zr(1)Mn12 cuboctahedra; edges with twelve equivalent Mn(1)Zr4Mn8 cuboctahedra; faces with four equivalent Zr(1)Mn12 cuboctahedra; and faces with sixteen Mn(1,1)Zr4Mn8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrMn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.560
_cell_length_b   5.560
_cell_length_c   4.377
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   117.175
_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
  Zr  Zr0  1  0.333  0.667  0.750  1.0
  Zr  Zr1  1  0.667  0.333  0.250  1.0
  Mn  Mn2  1  0.149  0.298  0.250  1.0
  Mn  Mn3  1  0.702  0.851  0.250  1.0
  Mn  Mn4  1  0.149  0.851  0.250  1.0
  Mn  Mn5  1  0.851  0.702  0.750  1.0
  Mn  Mn6  1  0.298  0.149  0.750  1.0
  Mn  Mn7  1  0.851  0.149  0.750  1.0
[/CIF]
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The material described by ZrMn3 crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded to twelve Mn(1,1) atoms to form ZrMn12 cuboctahedra that share corners with six equivalent Zr(1)Mn12 cuboctahedra; corners with twelve Mn(1,1)Zr4Mn8 cuboctahedra; edges with eighteen Mn(1,1)Zr4Mn8 cuboctahedra; faces with eight equivalent Zr(1)Mn12 cuboctahedra; and faces with twelve Mn(1,1)Zr4Mn8 cuboctahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to four equivalent Zr(1) and eight Mn(1,1) atoms to form distorted MnZr4Mn8 cuboctahedra that share corners with four equivalent Zr(1)Mn12 cuboctahedra; corners with fourteen equivalent Mn(1)Zr4Mn8 cuboctahedra; edges with six equivalent Zr(1)Mn12 cuboctahedra; edges with twelve Mn(1,1)Zr4Mn8 cuboctahedra; faces with four equivalent Zr(1)Mn12 cuboctahedra; and faces with sixteen Mn(1,1)Zr4Mn8 cuboctahedra. In the second Mn site, Mn(1) is bonded to four equivalent Zr(1) and eight equivalent Mn(1) atoms to form distorted MnZr4Mn8 cuboctahedra that share corners with four equivalent Zr(1)Mn12 cuboctahedra; corners with fourteen Mn(1,1)Zr4Mn8 cuboctahedra; edges with six equivalent Zr(1)Mn12 cuboctahedra; edges with twelve equivalent Mn(1)Zr4Mn8 cuboctahedra; faces with four equivalent Zr(1)Mn12 cuboctahedra; and faces with sixteen Mn(1,1)Zr4Mn8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrMn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.560
_cell_length_b   5.560
_cell_length_c   4.377
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   117.175
_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
  Zr  Zr0  1  0.333  0.667  0.750  1.0
  Zr  Zr1  1  0.667  0.333  0.250  1.0
  Mn  Mn2  1  0.149  0.298  0.250  1.0
  Mn  Mn3  1  0.702  0.851  0.250  1.0
  Mn  Mn4  1  0.149  0.851  0.250  1.0
  Mn  Mn5  1  0.851  0.702  0.750  1.0
  Mn  Mn6  1  0.298  0.149  0.750  1.0
  Mn  Mn7  1  0.851  0.149  0.750  1.0
[/CIF]
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