The compound described by BaLaB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 24-coordinate geometry to eight equivalent B(3) and sixteen equivalent B(1) atoms. La(1) is bonded in a 24-coordinate geometry to eight equivalent B(2) and sixteen equivalent B(1) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Ba(1), two equivalent La(1), one B(2), one B(3), and three equivalent B(1) atoms. In the second B site, B(2) is bonded in a 5-coordinate geometry to four equivalent La(1), one B(2), and four equivalent B(1) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Ba(1), one B(3), and four equivalent B(1) atoms. is represented by the CIF card [CIF]
data_BaLaB12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.208
_cell_length_b   4.208
_cell_length_c   8.429
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   149.230
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  La  La1  1  0.000  0.000  0.500  1.0
  B  B2  1  0.202  0.500  0.254  1.0
  B  B3  1  0.202  0.500  0.746  1.0
  B  B4  1  0.500  0.500  0.401  1.0
  B  B5  1  0.500  0.500  0.896  1.0
  B  B6  1  0.500  0.202  0.254  1.0
  B  B7  1  0.500  0.202  0.746  1.0
  B  B8  1  0.500  0.500  0.104  1.0
  B  B9  1  0.500  0.500  0.599  1.0
  B  B10  1  0.500  0.798  0.254  1.0
  B  B11  1  0.500  0.798  0.746  1.0
  B  B12  1  0.798  0.500  0.254  1.0
  B  B13  1  0.798  0.500  0.746  1.0
[/CIF]
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The compound described by BaLaB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 24-coordinate geometry to eight equivalent B(3) and sixteen equivalent B(1) atoms. La(1) is bonded in a 24-coordinate geometry to eight equivalent B(2) and sixteen equivalent B(1) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Ba(1), two equivalent La(1), one B(2), one B(3), and three equivalent B(1) atoms. In the second B site, B(2) is bonded in a 5-coordinate geometry to four equivalent La(1), one B(2), and four equivalent B(1) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Ba(1), one B(3), and four equivalent B(1) atoms. is represented by the CIF card [CIF]
data_BaLaB12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.208
_cell_length_b   4.208
_cell_length_c   8.429
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   149.230
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  La  La1  1  0.000  0.000  0.500  1.0
  B  B2  1  0.202  0.500  0.254  1.0
  B  B3  1  0.202  0.500  0.746  1.0
  B  B4  1  0.500  0.500  0.401  1.0
  B  B5  1  0.500  0.500  0.896  1.0
  B  B6  1  0.500  0.202  0.254  1.0
  B  B7  1  0.500  0.202  0.746  1.0
  B  B8  1  0.500  0.500  0.104  1.0
  B  B9  1  0.500  0.500  0.599  1.0
  B  B10  1  0.500  0.798  0.254  1.0
  B  B11  1  0.500  0.798  0.746  1.0
  B  B12  1  0.798  0.500  0.254  1.0
  B  B13  1  0.798  0.500  0.746  1.0
[/CIF]
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