The material structure described by ThMn3Al2 crystallizes in the orthorhombic Cmmm space group. Th(1) is bonded in a 18-coordinate geometry to four equivalent Mn(2), six equivalent Mn(1), and eight equivalent Al(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 10-coordinate geometry to three equivalent Th(1), one Mn(1), two equivalent Mn(2), and four equivalent Al(1) atoms. In the second Mn site, Mn(2) is bonded in a 8-coordinate geometry to four equivalent Th(1), four equivalent Mn(1), and four equivalent Al(1) atoms. Al(1) is bonded to four equivalent Th(1), two equivalent Mn(2), four equivalent Mn(1), and two equivalent Al(1) atoms to form a mixture of corner, face, and edge-sharing AlTh4Mn6Al2 cuboctahedra. is represented by the CIF file [CIF]
data_ThMn3Al2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.142
_cell_length_b   5.142
_cell_length_c   4.195
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   115.869
_symmetry_Int_Tables_number   1
_cell_volume   99.811
_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
  Th  Th0  1  0.500  0.500  0.000  1.0
  Mn  Mn1  1  0.153  0.847  0.000  1.0
  Mn  Mn2  1  0.847  0.153  0.000  1.0
  Mn  Mn3  1  0.000  0.000  0.500  1.0
  Al  Al4  1  0.000  0.500  0.500  1.0
  Al  Al5  1  0.500  0.000  0.500  1.0
[/CIF]
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The material structure described by ThMn3Al2 crystallizes in the orthorhombic Cmmm space group. Th(1) is bonded in a 18-coordinate geometry to four equivalent Mn(2), six equivalent Mn(1), and eight equivalent Al(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 10-coordinate geometry to three equivalent Th(1), one Mn(1), two equivalent Mn(2), and four equivalent Al(1) atoms. In the second Mn site, Mn(2) is bonded in a 8-coordinate geometry to four equivalent Th(1), four equivalent Mn(1), and four equivalent Al(1) atoms. Al(1) is bonded to four equivalent Th(1), two equivalent Mn(2), four equivalent Mn(1), and two equivalent Al(1) atoms to form a mixture of corner, face, and edge-sharing AlTh4Mn6Al2 cuboctahedra. is represented by the CIF file [CIF]
data_ThMn3Al2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.142
_cell_length_b   5.142
_cell_length_c   4.195
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   115.869
_symmetry_Int_Tables_number   1
_cell_volume   99.811
_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
  Th  Th0  1  0.500  0.500  0.000  1.0
  Mn  Mn1  1  0.153  0.847  0.000  1.0
  Mn  Mn2  1  0.847  0.153  0.000  1.0
  Mn  Mn3  1  0.000  0.000  0.500  1.0
  Al  Al4  1  0.000  0.500  0.500  1.0
  Al  Al5  1  0.500  0.000  0.500  1.0
[/CIF]
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