The crystal structure described by CsMg6B crystallizes in the orthorhombic Amm2 space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent Cs(1), two equivalent Mg(1), two equivalent Mg(3), and four equivalent Mg(2) atoms. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Mg(4), and one B(1) atom. In the second Mg site, Mg(2) is bonded in an L-shaped geometry to two equivalent Cs(1), one Mg(4), and two equivalent B(1) atoms. In the third Mg site, Mg(3) is bonded in a water-like geometry to two equivalent Cs(1) and two equivalent B(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 8-coordinate geometry to two equivalent Mg(2), two equivalent Mg(4), and four equivalent Mg(1) atoms. B(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Mg(3), and four equivalent Mg(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsMg6B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.494
_cell_length_b   8.494
_cell_length_c   3.488
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.038
_symmetry_Int_Tables_number   1
_cell_volume   233.245
_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
  Cs  Cs0  1  0.830  0.170  0.500  1.0
  Mg  Mg1  1  0.299  0.167  0.500  1.0
  Mg  Mg2  1  0.833  0.701  0.500  1.0
  Mg  Mg3  1  0.255  0.460  0.000  1.0
  Mg  Mg4  1  0.540  0.745  0.000  1.0
  Mg  Mg5  1  0.585  0.415  0.000  1.0
  Mg  Mg6  1  0.183  0.817  0.000  1.0
  B  B7  1  0.476  0.524  0.500  1.0
[/CIF]
.
The crystal structure described by CsMg6B crystallizes in the orthorhombic Amm2 space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent Cs(1), two equivalent Mg(1), two equivalent Mg(3), and four equivalent Mg(2) atoms. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Mg(4), and one B(1) atom. In the second Mg site, Mg(2) is bonded in an L-shaped geometry to two equivalent Cs(1), one Mg(4), and two equivalent B(1) atoms. In the third Mg site, Mg(3) is bonded in a water-like geometry to two equivalent Cs(1) and two equivalent B(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 8-coordinate geometry to two equivalent Mg(2), two equivalent Mg(4), and four equivalent Mg(1) atoms. B(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Mg(3), and four equivalent Mg(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsMg6B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.494
_cell_length_b   8.494
_cell_length_c   3.488
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.038
_symmetry_Int_Tables_number   1
_cell_volume   233.245
_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
  Cs  Cs0  1  0.830  0.170  0.500  1.0
  Mg  Mg1  1  0.299  0.167  0.500  1.0
  Mg  Mg2  1  0.833  0.701  0.500  1.0
  Mg  Mg3  1  0.255  0.460  0.000  1.0
  Mg  Mg4  1  0.540  0.745  0.000  1.0
  Mg  Mg5  1  0.585  0.415  0.000  1.0
  Mg  Mg6  1  0.183  0.817  0.000  1.0
  B  B7  1  0.476  0.524  0.500  1.0
[/CIF]
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