The material structure described by Lu2FeB6 crystallizes in the orthorhombic Pbam space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 14-coordinate geometry to two equivalent B(2), two equivalent B(3), two equivalent B(4), two equivalent B(5), two equivalent B(6), and four equivalent B(1) atoms. In the second Lu site, Lu(2) is bonded in a 14-coordinate geometry to two equivalent Fe(1), two equivalent B(2), two equivalent B(3), two equivalent B(4), two equivalent B(5), and four equivalent B(6) atoms. Fe(1) is bonded in a 10-coordinate geometry to two equivalent Lu(2), two equivalent B(1), two equivalent B(2), two equivalent B(3), two equivalent B(4), and two equivalent B(5) atoms. There are six inequivalent B sites. In the first B site, B(6) is bonded in a 9-coordinate geometry to two equivalent Lu(1), four equivalent Lu(2), one B(2), one B(4), and one B(6) atom. In the second B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Lu(1), two equivalent Fe(1), one B(1), one B(2), and one B(5) atom. In the third B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Lu(1), two equivalent Lu(2), two equivalent Fe(1), one B(1), one B(3), and one B(6) atom. In the fourth B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Lu(1), two equivalent Lu(2), two equivalent Fe(1), one B(2), one B(4), and one B(5) atom. In the fifth B site, B(4) is bonded in a 9-coordinate geometry to two equivalent Lu(1), two equivalent Lu(2), two equivalent Fe(1), one B(3), one B(5), and one B(6) atom. In the sixth B site, B(5) is bonded in a 9-coordinate geometry to two equivalent Lu(1), two equivalent Lu(2), two equivalent Fe(1), one B(1), one B(3), and one B(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Lu2FeB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.460
_cell_length_b   8.938
_cell_length_c   11.280
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   348.787
_cell_formula_units_Z   4
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
  Lu  Lu0  1  0.000  0.823  0.085  1.0
  Lu  Lu1  1  0.000  0.177  0.915  1.0
  Lu  Lu2  1  0.000  0.323  0.415  1.0
  Lu  Lu3  1  0.000  0.677  0.585  1.0
  Lu  Lu4  1  0.000  0.443  0.129  1.0
  Lu  Lu5  1  0.000  0.557  0.871  1.0
  Lu  Lu6  1  0.000  0.943  0.371  1.0
  Lu  Lu7  1  0.000  0.057  0.629  1.0
  Fe  Fe8  1  0.000  0.139  0.180  1.0
  Fe  Fe9  1  0.000  0.861  0.820  1.0
  Fe  Fe10  1  0.000  0.639  0.320  1.0
  Fe  Fe11  1  0.000  0.361  0.680  1.0
  B  B12  1  0.500  0.054  0.067  1.0
  B  B13  1  0.500  0.946  0.933  1.0
  B  B14  1  0.500  0.554  0.433  1.0
  B  B15  1  0.500  0.446  0.567  1.0
  B  B16  1  0.500  0.247  0.081  1.0
  B  B17  1  0.500  0.753  0.919  1.0
  B  B18  1  0.500  0.747  0.419  1.0
  B  B19  1  0.500  0.253  0.581  1.0
  B  B20  1  0.500  0.291  0.234  1.0
  B  B21  1  0.500  0.709  0.766  1.0
  B  B22  1  0.500  0.791  0.266  1.0
  B  B23  1  0.500  0.209  0.734  1.0
  B  B24  1  0.500  0.132  0.315  1.0
  B  B25  1  0.500  0.868  0.685  1.0
  B  B26  1  0.500  0.632  0.185  1.0
  B  B27  1  0.500  0.368  0.815  1.0
  B  B28  1  0.500  0.484  0.288  1.0
  B  B29  1  0.500  0.516  0.712  1.0
  B  B30  1  0.500  0.984  0.212  1.0
  B  B31  1  0.500  0.016  0.788  1.0
  B  B32  1  0.500  0.108  0.470  1.0
  B  B33  1  0.500  0.892  0.530  1.0
  B  B34  1  0.500  0.608  0.030  1.0
  B  B35  1  0.500  0.392  0.970  1.0
[/CIF]
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The material structure described by Lu2FeB6 crystallizes in the orthorhombic Pbam space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 14-coordinate geometry to two equivalent B(2), two equivalent B(3), two equivalent B(4), two equivalent B(5), two equivalent B(6), and four equivalent B(1) atoms. In the second Lu site, Lu(2) is bonded in a 14-coordinate geometry to two equivalent Fe(1), two equivalent B(2), two equivalent B(3), two equivalent B(4), two equivalent B(5), and four equivalent B(6) atoms. Fe(1) is bonded in a 10-coordinate geometry to two equivalent Lu(2), two equivalent B(1), two equivalent B(2), two equivalent B(3), two equivalent B(4), and two equivalent B(5) atoms. There are six inequivalent B sites. In the first B site, B(6) is bonded in a 9-coordinate geometry to two equivalent Lu(1), four equivalent Lu(2), one B(2), one B(4), and one B(6) atom. In the second B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Lu(1), two equivalent Fe(1), one B(1), one B(2), and one B(5) atom. In the third B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Lu(1), two equivalent Lu(2), two equivalent Fe(1), one B(1), one B(3), and one B(6) atom. In the fourth B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Lu(1), two equivalent Lu(2), two equivalent Fe(1), one B(2), one B(4), and one B(5) atom. In the fifth B site, B(4) is bonded in a 9-coordinate geometry to two equivalent Lu(1), two equivalent Lu(2), two equivalent Fe(1), one B(3), one B(5), and one B(6) atom. In the sixth B site, B(5) is bonded in a 9-coordinate geometry to two equivalent Lu(1), two equivalent Lu(2), two equivalent Fe(1), one B(1), one B(3), and one B(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Lu2FeB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.460
_cell_length_b   8.938
_cell_length_c   11.280
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   348.787
_cell_formula_units_Z   4
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
  Lu  Lu0  1  0.000  0.823  0.085  1.0
  Lu  Lu1  1  0.000  0.177  0.915  1.0
  Lu  Lu2  1  0.000  0.323  0.415  1.0
  Lu  Lu3  1  0.000  0.677  0.585  1.0
  Lu  Lu4  1  0.000  0.443  0.129  1.0
  Lu  Lu5  1  0.000  0.557  0.871  1.0
  Lu  Lu6  1  0.000  0.943  0.371  1.0
  Lu  Lu7  1  0.000  0.057  0.629  1.0
  Fe  Fe8  1  0.000  0.139  0.180  1.0
  Fe  Fe9  1  0.000  0.861  0.820  1.0
  Fe  Fe10  1  0.000  0.639  0.320  1.0
  Fe  Fe11  1  0.000  0.361  0.680  1.0
  B  B12  1  0.500  0.054  0.067  1.0
  B  B13  1  0.500  0.946  0.933  1.0
  B  B14  1  0.500  0.554  0.433  1.0
  B  B15  1  0.500  0.446  0.567  1.0
  B  B16  1  0.500  0.247  0.081  1.0
  B  B17  1  0.500  0.753  0.919  1.0
  B  B18  1  0.500  0.747  0.419  1.0
  B  B19  1  0.500  0.253  0.581  1.0
  B  B20  1  0.500  0.291  0.234  1.0
  B  B21  1  0.500  0.709  0.766  1.0
  B  B22  1  0.500  0.791  0.266  1.0
  B  B23  1  0.500  0.209  0.734  1.0
  B  B24  1  0.500  0.132  0.315  1.0
  B  B25  1  0.500  0.868  0.685  1.0
  B  B26  1  0.500  0.632  0.185  1.0
  B  B27  1  0.500  0.368  0.815  1.0
  B  B28  1  0.500  0.484  0.288  1.0
  B  B29  1  0.500  0.516  0.712  1.0
  B  B30  1  0.500  0.984  0.212  1.0
  B  B31  1  0.500  0.016  0.788  1.0
  B  B32  1  0.500  0.108  0.470  1.0
  B  B33  1  0.500  0.892  0.530  1.0
  B  B34  1  0.500  0.608  0.030  1.0
  B  B35  1  0.500  0.392  0.970  1.0
[/CIF]
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