The material structure described by Zr2Mo3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded in a 12-coordinate geometry to nine equivalent Mo(1) and three equivalent Si(1) atoms. Mo(1) is bonded to six equivalent Zr(1), four equivalent Mo(1), and two equivalent Si(1) atoms to form MoZr6Si2Mo4 cuboctahedra that share corners with four equivalent Si(1)Zr6Mo6 cuboctahedra, corners with fourteen equivalent Mo(1)Zr6Si2Mo4 cuboctahedra, edges with six equivalent Mo(1)Zr6Si2Mo4 cuboctahedra, faces with six equivalent Si(1)Zr6Mo6 cuboctahedra, and faces with twelve equivalent Mo(1)Zr6Si2Mo4 cuboctahedra. Si(1) is bonded to six equivalent Zr(1) and six equivalent Mo(1) atoms to form SiZr6Mo6 cuboctahedra that share corners with twelve equivalent Mo(1)Zr6Si2Mo4 cuboctahedra, edges with six equivalent Si(1)Zr6Mo6 cuboctahedra, faces with two equivalent Si(1)Zr6Mo6 cuboctahedra, and faces with eighteen equivalent Mo(1)Zr6Si2Mo4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr2SiMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.288
_cell_length_b   5.288
_cell_length_c   8.741
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   211.683
_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  0.436  1.0
  Zr  Zr1  1  0.667  0.333  0.564  1.0
  Zr  Zr2  1  0.667  0.333  0.936  1.0
  Zr  Zr3  1  0.333  0.667  0.064  1.0
  Si  Si4  1  0.000  0.000  0.500  1.0
  Si  Si5  1  0.000  0.000  0.000  1.0
  Mo  Mo6  1  0.830  0.170  0.250  1.0
  Mo  Mo7  1  0.830  0.661  0.250  1.0
  Mo  Mo8  1  0.339  0.170  0.250  1.0
  Mo  Mo9  1  0.170  0.830  0.750  1.0
  Mo  Mo10  1  0.170  0.339  0.750  1.0
  Mo  Mo11  1  0.661  0.830  0.750  1.0
[/CIF]
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The material structure described by Zr2Mo3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Zr(1) is bonded in a 12-coordinate geometry to nine equivalent Mo(1) and three equivalent Si(1) atoms. Mo(1) is bonded to six equivalent Zr(1), four equivalent Mo(1), and two equivalent Si(1) atoms to form MoZr6Si2Mo4 cuboctahedra that share corners with four equivalent Si(1)Zr6Mo6 cuboctahedra, corners with fourteen equivalent Mo(1)Zr6Si2Mo4 cuboctahedra, edges with six equivalent Mo(1)Zr6Si2Mo4 cuboctahedra, faces with six equivalent Si(1)Zr6Mo6 cuboctahedra, and faces with twelve equivalent Mo(1)Zr6Si2Mo4 cuboctahedra. Si(1) is bonded to six equivalent Zr(1) and six equivalent Mo(1) atoms to form SiZr6Mo6 cuboctahedra that share corners with twelve equivalent Mo(1)Zr6Si2Mo4 cuboctahedra, edges with six equivalent Si(1)Zr6Mo6 cuboctahedra, faces with two equivalent Si(1)Zr6Mo6 cuboctahedra, and faces with eighteen equivalent Mo(1)Zr6Si2Mo4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr2SiMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.288
_cell_length_b   5.288
_cell_length_c   8.741
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   211.683
_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  0.436  1.0
  Zr  Zr1  1  0.667  0.333  0.564  1.0
  Zr  Zr2  1  0.667  0.333  0.936  1.0
  Zr  Zr3  1  0.333  0.667  0.064  1.0
  Si  Si4  1  0.000  0.000  0.500  1.0
  Si  Si5  1  0.000  0.000  0.000  1.0
  Mo  Mo6  1  0.830  0.170  0.250  1.0
  Mo  Mo7  1  0.830  0.661  0.250  1.0
  Mo  Mo8  1  0.339  0.170  0.250  1.0
  Mo  Mo9  1  0.170  0.830  0.750  1.0
  Mo  Mo10  1  0.170  0.339  0.750  1.0
  Mo  Mo11  1  0.661  0.830  0.750  1.0
[/CIF]
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