The material described by Mg6CrB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Cr(1), and two equivalent B(1) atoms. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Mg(1), two equivalent Mg(3), two equivalent Cr(1), and two equivalent B(1) atoms. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Cr(1) atoms to form distorted MgMg10Cr2 cuboctahedra that share corners with six equivalent Mg(3)Mg10Cr2 cuboctahedra, edges with four equivalent Cr(1)Mg10 cuboctahedra, faces with two equivalent Mg(3)Mg10Cr2 cuboctahedra, and faces with two equivalent Cr(1)Mg10 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a distorted water-like geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent B(1) atoms. Cr(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), and four equivalent Mg(2) atoms to form distorted CrMg10 cuboctahedra that share corners with four equivalent Cr(1)Mg10 cuboctahedra, edges with four equivalent Mg(3)Mg10Cr2 cuboctahedra, faces with two equivalent Mg(3)Mg10Cr2 cuboctahedra, and faces with two equivalent Cr(1)Mg10 cuboctahedra. B(1) is bonded in a 6-coordinate geometry to two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms. is represented by the CIF file [CIF]
data_Mg6CrB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.712
_cell_length_b   6.020
_cell_length_c   6.087
_cell_angle_alpha   119.637
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   150.075
_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
  B  B0  1  0.500  0.668  0.335  1.0
  Cr  Cr1  1  0.500  0.170  0.340  1.0
  Mg  Mg2  1  0.500  0.668  0.839  1.0
  Mg  Mg3  1  0.500  0.170  0.839  1.0
  Mg  Mg4  1  0.000  0.833  0.175  1.0
  Mg  Mg5  1  1.000  0.342  0.175  1.0
  Mg  Mg6  1  0.000  0.328  0.656  1.0
  Mg  Mg7  1  0.000  0.821  0.643  1.0
[/CIF]
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The material described by Mg6CrB crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Cr(1), and two equivalent B(1) atoms. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Mg(1), two equivalent Mg(3), two equivalent Cr(1), and two equivalent B(1) atoms. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Cr(1) atoms to form distorted MgMg10Cr2 cuboctahedra that share corners with six equivalent Mg(3)Mg10Cr2 cuboctahedra, edges with four equivalent Cr(1)Mg10 cuboctahedra, faces with two equivalent Mg(3)Mg10Cr2 cuboctahedra, and faces with two equivalent Cr(1)Mg10 cuboctahedra. In the fourth Mg site, Mg(4) is bonded in a distorted water-like geometry to two equivalent Mg(3), four equivalent Mg(1), and two equivalent B(1) atoms. Cr(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), and four equivalent Mg(2) atoms to form distorted CrMg10 cuboctahedra that share corners with four equivalent Cr(1)Mg10 cuboctahedra, edges with four equivalent Mg(3)Mg10Cr2 cuboctahedra, faces with two equivalent Mg(3)Mg10Cr2 cuboctahedra, and faces with two equivalent Cr(1)Mg10 cuboctahedra. B(1) is bonded in a 6-coordinate geometry to two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(2) atoms. is represented by the CIF file [CIF]
data_Mg6CrB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.712
_cell_length_b   6.020
_cell_length_c   6.087
_cell_angle_alpha   119.637
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   150.075
_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
  B  B0  1  0.500  0.668  0.335  1.0
  Cr  Cr1  1  0.500  0.170  0.340  1.0
  Mg  Mg2  1  0.500  0.668  0.839  1.0
  Mg  Mg3  1  0.500  0.170  0.839  1.0
  Mg  Mg4  1  0.000  0.833  0.175  1.0
  Mg  Mg5  1  1.000  0.342  0.175  1.0
  Mg  Mg6  1  0.000  0.328  0.656  1.0
  Mg  Mg7  1  0.000  0.821  0.643  1.0
[/CIF]
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