The compound described by ThSmB12 is Calcium hexaboride-derived structured and crystallizes in the cubic Fm-3m space group. Th(1) is bonded in a 24-coordinate geometry to twenty-four equivalent B(1) atoms. Sm(1) is bonded in a 24-coordinate geometry to twenty-four equivalent B(1) atoms. B(1) is bonded in a 5-coordinate geometry to two equivalent Th(1), two equivalent Sm(1), and five equivalent B(1) atoms. is represented by the CIF card [CIF]
data_SmThB12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.811
_cell_length_b   5.811
_cell_length_c   5.811
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   138.759
_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
  Sm  Sm0  1  0.000  0.000  0.000  1.0
  Th  Th1  1  0.500  0.500  0.500  1.0
  B  B2  1  0.401  0.099  0.099  1.0
  B  B3  1  0.901  0.599  0.599  1.0
  B  B4  1  0.401  0.401  0.099  1.0
  B  B5  1  0.901  0.901  0.599  1.0
  B  B6  1  0.099  0.401  0.099  1.0
  B  B7  1  0.599  0.901  0.599  1.0
  B  B8  1  0.099  0.099  0.401  1.0
  B  B9  1  0.599  0.599  0.901  1.0
  B  B10  1  0.401  0.099  0.401  1.0
  B  B11  1  0.901  0.599  0.901  1.0
  B  B12  1  0.099  0.401  0.401  1.0
  B  B13  1  0.599  0.901  0.901  1.0
[/CIF]
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The compound described by ThSmB12 is Calcium hexaboride-derived structured and crystallizes in the cubic Fm-3m space group. Th(1) is bonded in a 24-coordinate geometry to twenty-four equivalent B(1) atoms. Sm(1) is bonded in a 24-coordinate geometry to twenty-four equivalent B(1) atoms. B(1) is bonded in a 5-coordinate geometry to two equivalent Th(1), two equivalent Sm(1), and five equivalent B(1) atoms. is represented by the CIF card [CIF]
data_SmThB12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.811
_cell_length_b   5.811
_cell_length_c   5.811
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   138.759
_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
  Sm  Sm0  1  0.000  0.000  0.000  1.0
  Th  Th1  1  0.500  0.500  0.500  1.0
  B  B2  1  0.401  0.099  0.099  1.0
  B  B3  1  0.901  0.599  0.599  1.0
  B  B4  1  0.401  0.401  0.099  1.0
  B  B5  1  0.901  0.901  0.599  1.0
  B  B6  1  0.099  0.401  0.099  1.0
  B  B7  1  0.599  0.901  0.599  1.0
  B  B8  1  0.099  0.099  0.401  1.0
  B  B9  1  0.599  0.599  0.901  1.0
  B  B10  1  0.401  0.099  0.401  1.0
  B  B11  1  0.901  0.599  0.901  1.0
  B  B12  1  0.099  0.401  0.401  1.0
  B  B13  1  0.599  0.901  0.901  1.0
[/CIF]
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