The material structure described by BeZr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Be(1) is bonded to four equivalent Zr(2) and eight equivalent Zr(1) atoms to form BeZr12 cuboctahedra that share corners with four equivalent Be(1)Zr12 cuboctahedra, corners with eight equivalent Zr(2)Zr8Be4 cuboctahedra, edges with eight equivalent Be(1)Zr12 cuboctahedra, edges with sixteen equivalent Zr(1)Zr8Be4 cuboctahedra, faces with four equivalent Be(1)Zr12 cuboctahedra, faces with six equivalent Zr(2)Zr8Be4 cuboctahedra, and faces with eight equivalent Zr(1)Zr8Be4 cuboctahedra. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to four equivalent Be(1), four equivalent Zr(1), and four equivalent Zr(2) atoms to form ZrZr8Be4 cuboctahedra that share corners with twelve equivalent Zr(1)Zr8Be4 cuboctahedra, edges with eight equivalent Be(1)Zr12 cuboctahedra, edges with eight equivalent Zr(1)Zr8Be4 cuboctahedra, edges with eight equivalent Zr(2)Zr8Be4 cuboctahedra, faces with four equivalent Be(1)Zr12 cuboctahedra, faces with four equivalent Zr(2)Zr8Be4 cuboctahedra, and faces with ten equivalent Zr(1)Zr8Be4 cuboctahedra. In the second Zr site, Zr(2) is bonded to four equivalent Be(1) and eight equivalent Zr(1) atoms to form distorted ZrZr8Be4 cuboctahedra that share corners with four equivalent Zr(2)Zr8Be4 cuboctahedra, corners with eight equivalent Be(1)Zr12 cuboctahedra, edges with eight equivalent Zr(2)Zr8Be4 cuboctahedra, edges with sixteen equivalent Zr(1)Zr8Be4 cuboctahedra, faces with four equivalent Zr(2)Zr8Be4 cuboctahedra, faces with six equivalent Be(1)Zr12 cuboctahedra, and faces with eight equivalent Zr(1)Zr8Be4 cuboctahedra. is represented by the CIF card [CIF]
data_Zr3Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.322
_cell_length_b   5.322
_cell_length_c   5.322
_cell_angle_alpha   133.131
_cell_angle_beta   133.131
_cell_angle_gamma   68.449
_symmetry_Int_Tables_number   1
_cell_volume   78.875
_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  0.750  0.250  0.500  1.0
  Zr  Zr1  1  0.250  0.750  0.500  1.0
  Zr  Zr2  1  0.500  0.500  0.000  1.0
  Be  Be3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by BeZr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Be(1) is bonded to four equivalent Zr(2) and eight equivalent Zr(1) atoms to form BeZr12 cuboctahedra that share corners with four equivalent Be(1)Zr12 cuboctahedra, corners with eight equivalent Zr(2)Zr8Be4 cuboctahedra, edges with eight equivalent Be(1)Zr12 cuboctahedra, edges with sixteen equivalent Zr(1)Zr8Be4 cuboctahedra, faces with four equivalent Be(1)Zr12 cuboctahedra, faces with six equivalent Zr(2)Zr8Be4 cuboctahedra, and faces with eight equivalent Zr(1)Zr8Be4 cuboctahedra. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to four equivalent Be(1), four equivalent Zr(1), and four equivalent Zr(2) atoms to form ZrZr8Be4 cuboctahedra that share corners with twelve equivalent Zr(1)Zr8Be4 cuboctahedra, edges with eight equivalent Be(1)Zr12 cuboctahedra, edges with eight equivalent Zr(1)Zr8Be4 cuboctahedra, edges with eight equivalent Zr(2)Zr8Be4 cuboctahedra, faces with four equivalent Be(1)Zr12 cuboctahedra, faces with four equivalent Zr(2)Zr8Be4 cuboctahedra, and faces with ten equivalent Zr(1)Zr8Be4 cuboctahedra. In the second Zr site, Zr(2) is bonded to four equivalent Be(1) and eight equivalent Zr(1) atoms to form distorted ZrZr8Be4 cuboctahedra that share corners with four equivalent Zr(2)Zr8Be4 cuboctahedra, corners with eight equivalent Be(1)Zr12 cuboctahedra, edges with eight equivalent Zr(2)Zr8Be4 cuboctahedra, edges with sixteen equivalent Zr(1)Zr8Be4 cuboctahedra, faces with four equivalent Zr(2)Zr8Be4 cuboctahedra, faces with six equivalent Be(1)Zr12 cuboctahedra, and faces with eight equivalent Zr(1)Zr8Be4 cuboctahedra. is represented by the CIF card [CIF]
data_Zr3Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.322
_cell_length_b   5.322
_cell_length_c   5.322
_cell_angle_alpha   133.131
_cell_angle_beta   133.131
_cell_angle_gamma   68.449
_symmetry_Int_Tables_number   1
_cell_volume   78.875
_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  0.750  0.250  0.500  1.0
  Zr  Zr1  1  0.250  0.750  0.500  1.0
  Zr  Zr2  1  0.500  0.500  0.000  1.0
  Be  Be3  1  0.000  0.000  0.000  1.0
[/CIF]
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