The compound described by BeCuBr is half-Heusler structured and crystallizes in the cubic F-43m space group. Be(1) is bonded to four equivalent Cu(1) atoms to form BeCu4 tetrahedra that share corners with four equivalent Br(1)Cu4 tetrahedra, corners with twelve equivalent Be(1)Cu4 tetrahedra, and edges with six equivalent Br(1)Cu4 tetrahedra. Cu(1) is bonded in a body-centered cubic geometry to four equivalent Be(1) and four equivalent Br(1) atoms. Br(1) is bonded to four equivalent Cu(1) atoms to form BrCu4 tetrahedra that share corners with four equivalent Be(1)Cu4 tetrahedra, corners with twelve equivalent Br(1)Cu4 tetrahedra, and edges with six equivalent Be(1)Cu4 tetrahedra. is represented by the CIF file [CIF]
data_BeCuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.253
_cell_length_b   4.253
_cell_length_c   4.253
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   54.400
_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
  Be  Be0  1  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.750  0.750  0.750  1.0
  Br  Br2  1  0.500  0.500  0.500  1.0
[/CIF]
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The compound described by BeCuBr is half-Heusler structured and crystallizes in the cubic F-43m space group. Be(1) is bonded to four equivalent Cu(1) atoms to form BeCu4 tetrahedra that share corners with four equivalent Br(1)Cu4 tetrahedra, corners with twelve equivalent Be(1)Cu4 tetrahedra, and edges with six equivalent Br(1)Cu4 tetrahedra. Cu(1) is bonded in a body-centered cubic geometry to four equivalent Be(1) and four equivalent Br(1) atoms. Br(1) is bonded to four equivalent Cu(1) atoms to form BrCu4 tetrahedra that share corners with four equivalent Be(1)Cu4 tetrahedra, corners with twelve equivalent Br(1)Cu4 tetrahedra, and edges with six equivalent Be(1)Cu4 tetrahedra. is represented by the CIF file [CIF]
data_BeCuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.253
_cell_length_b   4.253
_cell_length_c   4.253
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   54.400
_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
  Be  Be0  1  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.750  0.750  0.750  1.0
  Br  Br2  1  0.500  0.500  0.500  1.0
[/CIF]
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