The material described by La10Br4Ga5 crystallizes in the tetragonal I4/mcm space group. There are three inequivalent La sites. In the first La site, La(1) is bonded to two equivalent Ga(2) and three equivalent Ga(1) atoms to form a mixture of distorted corner and edge-sharing LaGa5 trigonal bipyramids. In the second La site, La(2) is bonded in a 8-coordinate geometry to three equivalent Ga(1), two equivalent Br(1), and three equivalent Br(2) atoms. In the third La site, La(3) is bonded in a 6-coordinate geometry to one Ga(2), four equivalent Ga(1), and one Br(1) atom. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to two equivalent La(3), three equivalent La(1), three equivalent La(2), and one Ga(1) atom. In the second Ga site, Ga(2) is bonded in a distorted q6 geometry to two equivalent La(3) and eight equivalent La(1) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to one La(3) and four equivalent La(2) atoms to form corner-sharing BrLa5 square pyramids. In the second Br site, Br(2) is bonded in a 6-coordinate geometry to six equivalent La(2) atoms. is represented by the CIF card [CIF]
data_La10Ga5Br4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.290
_cell_length_b   17.290
_cell_length_c   17.290
_cell_angle_alpha   152.539
_cell_angle_beta   152.539
_cell_angle_gamma   39.226
_symmetry_Int_Tables_number   1
_cell_volume   1097.197
_cell_formula_units_Z   2
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
  La  La0  1  0.129  0.629  0.166  1.0
  La  La1  1  0.402  0.902  0.158  1.0
  La  La2  1  0.744  0.244  0.842  1.0
  La  La3  1  0.037  0.871  0.500  1.0
  La  La4  1  0.371  0.537  0.500  1.0
  La  La5  1  0.598  0.098  0.842  1.0
  La  La6  1  0.244  0.402  0.500  1.0
  La  La7  1  0.963  0.129  0.500  1.0
  La  La8  1  0.154  0.154  0.000  1.0
  La  La9  1  0.629  0.463  0.500  1.0
  La  La10  1  0.346  0.346  0.000  1.0
  La  La11  1  0.537  0.037  0.166  1.0
  La  La12  1  0.098  0.256  0.500  1.0
  La  La13  1  0.846  0.846  0.000  1.0
  La  La14  1  0.256  0.756  0.158  1.0
  La  La15  1  0.463  0.963  0.834  1.0
  La  La16  1  0.871  0.371  0.834  1.0
  La  La17  1  0.902  0.744  0.500  1.0
  La  La18  1  0.654  0.654  0.000  1.0
  La  La19  1  0.756  0.598  0.500  1.0
  Ga  Ga20  1  0.243  0.987  0.500  1.0
  Ga  Ga21  1  0.487  0.743  0.500  1.0
  Ga  Ga22  1  0.257  0.757  0.745  1.0
  Ga  Ga23  1  0.743  0.243  0.255  1.0
  Ga  Ga24  1  0.513  0.257  0.500  1.0
  Ga  Ga25  1  0.750  0.750  0.000  1.0
  Ga  Ga26  1  0.987  0.487  0.745  1.0
  Ga  Ga27  1  0.757  0.013  0.500  1.0
  Ga  Ga28  1  0.250  0.250  0.000  1.0
  Ga  Ga29  1  0.013  0.513  0.255  1.0
  Br  Br30  1  0.556  0.556  0.000  1.0
  Br  Br31  1  0.857  0.357  0.214  1.0
  Br  Br32  1  0.357  0.143  0.500  1.0
  Br  Br33  1  0.143  0.643  0.786  1.0
  Br  Br34  1  0.944  0.944  0.000  1.0
  Br  Br35  1  0.056  0.056  0.000  1.0
  Br  Br36  1  0.643  0.857  0.500  1.0
  Br  Br37  1  0.444  0.444  0.000  1.0
[/CIF]
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The material described by La10Br4Ga5 crystallizes in the tetragonal I4/mcm space group. There are three inequivalent La sites. In the first La site, La(1) is bonded to two equivalent Ga(2) and three equivalent Ga(1) atoms to form a mixture of distorted corner and edge-sharing LaGa5 trigonal bipyramids. In the second La site, La(2) is bonded in a 8-coordinate geometry to three equivalent Ga(1), two equivalent Br(1), and three equivalent Br(2) atoms. In the third La site, La(3) is bonded in a 6-coordinate geometry to one Ga(2), four equivalent Ga(1), and one Br(1) atom. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to two equivalent La(3), three equivalent La(1), three equivalent La(2), and one Ga(1) atom. In the second Ga site, Ga(2) is bonded in a distorted q6 geometry to two equivalent La(3) and eight equivalent La(1) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to one La(3) and four equivalent La(2) atoms to form corner-sharing BrLa5 square pyramids. In the second Br site, Br(2) is bonded in a 6-coordinate geometry to six equivalent La(2) atoms. is represented by the CIF card [CIF]
data_La10Ga5Br4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.290
_cell_length_b   17.290
_cell_length_c   17.290
_cell_angle_alpha   152.539
_cell_angle_beta   152.539
_cell_angle_gamma   39.226
_symmetry_Int_Tables_number   1
_cell_volume   1097.197
_cell_formula_units_Z   2
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
  La  La0  1  0.129  0.629  0.166  1.0
  La  La1  1  0.402  0.902  0.158  1.0
  La  La2  1  0.744  0.244  0.842  1.0
  La  La3  1  0.037  0.871  0.500  1.0
  La  La4  1  0.371  0.537  0.500  1.0
  La  La5  1  0.598  0.098  0.842  1.0
  La  La6  1  0.244  0.402  0.500  1.0
  La  La7  1  0.963  0.129  0.500  1.0
  La  La8  1  0.154  0.154  0.000  1.0
  La  La9  1  0.629  0.463  0.500  1.0
  La  La10  1  0.346  0.346  0.000  1.0
  La  La11  1  0.537  0.037  0.166  1.0
  La  La12  1  0.098  0.256  0.500  1.0
  La  La13  1  0.846  0.846  0.000  1.0
  La  La14  1  0.256  0.756  0.158  1.0
  La  La15  1  0.463  0.963  0.834  1.0
  La  La16  1  0.871  0.371  0.834  1.0
  La  La17  1  0.902  0.744  0.500  1.0
  La  La18  1  0.654  0.654  0.000  1.0
  La  La19  1  0.756  0.598  0.500  1.0
  Ga  Ga20  1  0.243  0.987  0.500  1.0
  Ga  Ga21  1  0.487  0.743  0.500  1.0
  Ga  Ga22  1  0.257  0.757  0.745  1.0
  Ga  Ga23  1  0.743  0.243  0.255  1.0
  Ga  Ga24  1  0.513  0.257  0.500  1.0
  Ga  Ga25  1  0.750  0.750  0.000  1.0
  Ga  Ga26  1  0.987  0.487  0.745  1.0
  Ga  Ga27  1  0.757  0.013  0.500  1.0
  Ga  Ga28  1  0.250  0.250  0.000  1.0
  Ga  Ga29  1  0.013  0.513  0.255  1.0
  Br  Br30  1  0.556  0.556  0.000  1.0
  Br  Br31  1  0.857  0.357  0.214  1.0
  Br  Br32  1  0.357  0.143  0.500  1.0
  Br  Br33  1  0.143  0.643  0.786  1.0
  Br  Br34  1  0.944  0.944  0.000  1.0
  Br  Br35  1  0.056  0.056  0.000  1.0
  Br  Br36  1  0.643  0.857  0.500  1.0
  Br  Br37  1  0.444  0.444  0.000  1.0
[/CIF]
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