The material structure described by Mg6CuSb crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to two equivalent Cu(1) and two equivalent Sb(1) atoms. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Cu(1) and two equivalent Sb(1) atoms. In the third Mg site, Mg(3) is bonded in a distorted water-like geometry to two equivalent Cu(1) atoms. In the fourth Mg site, Mg(4) is bonded in a distorted water-like geometry to two equivalent Sb(1) atoms. Cu(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Sb(1) atoms to form distorted CuMg10Sb2 cuboctahedra that share corners with four equivalent Sb(1)Mg10Cu2 cuboctahedra, corners with six equivalent Cu(1)Mg10Sb2 cuboctahedra, edges with two equivalent Sb(1)Mg10Cu2 cuboctahedra, faces with two equivalent Cu(1)Mg10Sb2 cuboctahedra, and faces with two equivalent Sb(1)Mg10Cu2 cuboctahedra. Sb(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Cu(1) atoms to form distorted SbMg10Cu2 cuboctahedra that share corners with four equivalent Cu(1)Mg10Sb2 cuboctahedra, corners with six equivalent Sb(1)Mg10Cu2 cuboctahedra, edges with two equivalent Cu(1)Mg10Sb2 cuboctahedra, faces with two equivalent Cu(1)Mg10Sb2 cuboctahedra, and faces with two equivalent Sb(1)Mg10Cu2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6CuSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.886
_cell_length_b   6.224
_cell_length_c   6.224
_cell_angle_alpha   117.106
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   168.480
_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
  Cu  Cu0  1  0.500  0.167  0.833  1.0
  Mg  Mg1  1  0.500  0.165  0.338  1.0
  Mg  Mg2  1  0.500  0.662  0.835  1.0
  Mg  Mg3  1  0.000  0.317  0.143  1.0
  Mg  Mg4  1  1.000  0.857  0.683  1.0
  Mg  Mg5  1  0.000  0.330  0.670  1.0
  Mg  Mg6  1  0.000  0.838  0.162  1.0
  Sb  Sb7  1  0.500  0.664  0.336  1.0
[/CIF]
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The material structure described by Mg6CuSb crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to two equivalent Cu(1) and two equivalent Sb(1) atoms. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Cu(1) and two equivalent Sb(1) atoms. In the third Mg site, Mg(3) is bonded in a distorted water-like geometry to two equivalent Cu(1) atoms. In the fourth Mg site, Mg(4) is bonded in a distorted water-like geometry to two equivalent Sb(1) atoms. Cu(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Sb(1) atoms to form distorted CuMg10Sb2 cuboctahedra that share corners with four equivalent Sb(1)Mg10Cu2 cuboctahedra, corners with six equivalent Cu(1)Mg10Sb2 cuboctahedra, edges with two equivalent Sb(1)Mg10Cu2 cuboctahedra, faces with two equivalent Cu(1)Mg10Sb2 cuboctahedra, and faces with two equivalent Sb(1)Mg10Cu2 cuboctahedra. Sb(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Cu(1) atoms to form distorted SbMg10Cu2 cuboctahedra that share corners with four equivalent Cu(1)Mg10Sb2 cuboctahedra, corners with six equivalent Sb(1)Mg10Cu2 cuboctahedra, edges with two equivalent Cu(1)Mg10Sb2 cuboctahedra, faces with two equivalent Cu(1)Mg10Sb2 cuboctahedra, and faces with two equivalent Sb(1)Mg10Cu2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6CuSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.886
_cell_length_b   6.224
_cell_length_c   6.224
_cell_angle_alpha   117.106
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   168.480
_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
  Cu  Cu0  1  0.500  0.167  0.833  1.0
  Mg  Mg1  1  0.500  0.165  0.338  1.0
  Mg  Mg2  1  0.500  0.662  0.835  1.0
  Mg  Mg3  1  0.000  0.317  0.143  1.0
  Mg  Mg4  1  1.000  0.857  0.683  1.0
  Mg  Mg5  1  0.000  0.330  0.670  1.0
  Mg  Mg6  1  0.000  0.838  0.162  1.0
  Sb  Sb7  1  0.500  0.664  0.336  1.0
[/CIF]
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