The material described by ThCr2B6 crystallizes in the orthorhombic Immm space group. Th(1) is bonded in a 16-coordinate geometry to four equivalent B(2) and twelve equivalent B(1) atoms. Cr(1) is bonded in a 10-coordinate geometry to four equivalent B(2) and six equivalent B(1) atoms. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Th(1), four equivalent Cr(1), one B(2), and two equivalent B(1) atoms. In the second B site, B(1) is bonded in a 9-coordinate geometry to three equivalent Th(1), three equivalent Cr(1), one B(2), and two equivalent B(1) atoms. is represented by the CIF file [CIF]
data_Th(CrB3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.109
_cell_length_b   5.527
_cell_length_c   5.527
_cell_angle_alpha   72.706
_cell_angle_beta   73.661
_cell_angle_gamma   73.661
_symmetry_Int_Tables_number   1
_cell_volume   84.962
_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  0.000  0.000  0.000  1.0
  Cr  Cr1  1  0.846  0.654  0.654  1.0
  Cr  Cr2  1  0.154  0.346  0.346  1.0
  B  B3  1  0.697  0.540  0.067  1.0
  B  B4  1  0.303  0.460  0.933  1.0
  B  B5  1  0.303  0.933  0.460  1.0
  B  B6  1  0.500  0.359  0.641  1.0
  B  B7  1  0.500  0.641  0.359  1.0
  B  B8  1  0.697  0.067  0.540  1.0
[/CIF]
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The material described by ThCr2B6 crystallizes in the orthorhombic Immm space group. Th(1) is bonded in a 16-coordinate geometry to four equivalent B(2) and twelve equivalent B(1) atoms. Cr(1) is bonded in a 10-coordinate geometry to four equivalent B(2) and six equivalent B(1) atoms. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Th(1), four equivalent Cr(1), one B(2), and two equivalent B(1) atoms. In the second B site, B(1) is bonded in a 9-coordinate geometry to three equivalent Th(1), three equivalent Cr(1), one B(2), and two equivalent B(1) atoms. is represented by the CIF file [CIF]
data_Th(CrB3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.109
_cell_length_b   5.527
_cell_length_c   5.527
_cell_angle_alpha   72.706
_cell_angle_beta   73.661
_cell_angle_gamma   73.661
_symmetry_Int_Tables_number   1
_cell_volume   84.962
_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  0.000  0.000  0.000  1.0
  Cr  Cr1  1  0.846  0.654  0.654  1.0
  Cr  Cr2  1  0.154  0.346  0.346  1.0
  B  B3  1  0.697  0.540  0.067  1.0
  B  B4  1  0.303  0.460  0.933  1.0
  B  B5  1  0.303  0.933  0.460  1.0
  B  B6  1  0.500  0.359  0.641  1.0
  B  B7  1  0.500  0.641  0.359  1.0
  B  B8  1  0.697  0.067  0.540  1.0
[/CIF]
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