The crystal structure described by La6Si7Br3 crystallizes in the orthorhombic Pmmn space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to two equivalent Si(4), four equivalent Si(2), and two equivalent Br(2) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to two equivalent Si(3), three equivalent Si(2), three equivalent Si(4), and one Br(1) atom. In the third La site, La(3) is bonded in a 8-coordinate geometry to two equivalent Si(1), two equivalent Si(3), one Br(2), and three equivalent Br(1) atoms. In the fourth La site, La(4) is bonded to two equivalent Si(1), two equivalent Si(2), four equivalent Si(3), and four equivalent Si(4) atoms to form face-sharing LaSi12 cuboctahedra. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to two equivalent La(4), four equivalent La(3), and two equivalent Si(3) atoms. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to one La(4), two equivalent La(1), three equivalent La(2), and two equivalent Si(4) atoms. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to two equivalent La(2), two equivalent La(3), two equivalent La(4), one Si(1), and one Si(4) atom. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to one La(1), two equivalent La(4), three equivalent La(2), one Si(3), and two equivalent Si(2) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to one La(2) and three equivalent La(3) atoms to form a mixture of distorted edge and corner-sharing BrLa4 tetrahedra. In the second Br site, Br(2) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent La(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_La6Si7Br3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.153
_cell_length_b   11.900
_cell_length_c   16.976
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   839.055
_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  0.500  0.342  0.500  1.0
  La  La1  1  0.000  0.658  0.000  1.0
  La  La2  1  0.500  0.357  0.756  1.0
  La  La3  1  0.000  0.643  0.744  1.0
  La  La4  1  0.500  0.357  0.244  1.0
  La  La5  1  0.000  0.643  0.256  1.0
  La  La6  1  0.500  0.066  0.881  1.0
  La  La7  1  0.000  0.934  0.619  1.0
  La  La8  1  0.500  0.066  0.119  1.0
  La  La9  1  0.000  0.934  0.381  1.0
  La  La10  1  0.500  0.358  0.000  1.0
  La  La11  1  0.000  0.642  0.500  1.0
  Si  Si12  1  0.000  0.153  0.000  1.0
  Si  Si13  1  0.500  0.847  0.500  1.0
  Si  Si14  1  0.500  0.564  0.877  1.0
  Si  Si15  1  0.000  0.436  0.623  1.0
  Si  Si16  1  0.500  0.564  0.123  1.0
  Si  Si17  1  0.000  0.436  0.377  1.0
  Si  Si18  1  0.000  0.255  0.876  1.0
  Si  Si19  1  0.500  0.745  0.624  1.0
  Si  Si20  1  0.000  0.255  0.124  1.0
  Si  Si21  1  0.500  0.745  0.376  1.0
  Si  Si22  1  0.000  0.458  0.876  1.0
  Si  Si23  1  0.500  0.542  0.624  1.0
  Si  Si24  1  0.500  0.542  0.376  1.0
  Si  Si25  1  0.000  0.458  0.124  1.0
  Br  Br26  1  0.500  0.108  0.692  1.0
  Br  Br27  1  0.000  0.892  0.808  1.0
  Br  Br28  1  0.000  0.138  0.500  1.0
  Br  Br29  1  0.500  0.862  0.000  1.0
  Br  Br30  1  0.500  0.108  0.308  1.0
  Br  Br31  1  0.000  0.892  0.192  1.0
[/CIF]
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The crystal structure described by La6Si7Br3 crystallizes in the orthorhombic Pmmn space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to two equivalent Si(4), four equivalent Si(2), and two equivalent Br(2) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to two equivalent Si(3), three equivalent Si(2), three equivalent Si(4), and one Br(1) atom. In the third La site, La(3) is bonded in a 8-coordinate geometry to two equivalent Si(1), two equivalent Si(3), one Br(2), and three equivalent Br(1) atoms. In the fourth La site, La(4) is bonded to two equivalent Si(1), two equivalent Si(2), four equivalent Si(3), and four equivalent Si(4) atoms to form face-sharing LaSi12 cuboctahedra. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to two equivalent La(4), four equivalent La(3), and two equivalent Si(3) atoms. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to one La(4), two equivalent La(1), three equivalent La(2), and two equivalent Si(4) atoms. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to two equivalent La(2), two equivalent La(3), two equivalent La(4), one Si(1), and one Si(4) atom. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to one La(1), two equivalent La(4), three equivalent La(2), one Si(3), and two equivalent Si(2) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to one La(2) and three equivalent La(3) atoms to form a mixture of distorted edge and corner-sharing BrLa4 tetrahedra. In the second Br site, Br(2) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent La(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_La6Si7Br3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.153
_cell_length_b   11.900
_cell_length_c   16.976
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   839.055
_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  0.500  0.342  0.500  1.0
  La  La1  1  0.000  0.658  0.000  1.0
  La  La2  1  0.500  0.357  0.756  1.0
  La  La3  1  0.000  0.643  0.744  1.0
  La  La4  1  0.500  0.357  0.244  1.0
  La  La5  1  0.000  0.643  0.256  1.0
  La  La6  1  0.500  0.066  0.881  1.0
  La  La7  1  0.000  0.934  0.619  1.0
  La  La8  1  0.500  0.066  0.119  1.0
  La  La9  1  0.000  0.934  0.381  1.0
  La  La10  1  0.500  0.358  0.000  1.0
  La  La11  1  0.000  0.642  0.500  1.0
  Si  Si12  1  0.000  0.153  0.000  1.0
  Si  Si13  1  0.500  0.847  0.500  1.0
  Si  Si14  1  0.500  0.564  0.877  1.0
  Si  Si15  1  0.000  0.436  0.623  1.0
  Si  Si16  1  0.500  0.564  0.123  1.0
  Si  Si17  1  0.000  0.436  0.377  1.0
  Si  Si18  1  0.000  0.255  0.876  1.0
  Si  Si19  1  0.500  0.745  0.624  1.0
  Si  Si20  1  0.000  0.255  0.124  1.0
  Si  Si21  1  0.500  0.745  0.376  1.0
  Si  Si22  1  0.000  0.458  0.876  1.0
  Si  Si23  1  0.500  0.542  0.624  1.0
  Si  Si24  1  0.500  0.542  0.376  1.0
  Si  Si25  1  0.000  0.458  0.124  1.0
  Br  Br26  1  0.500  0.108  0.692  1.0
  Br  Br27  1  0.000  0.892  0.808  1.0
  Br  Br28  1  0.000  0.138  0.500  1.0
  Br  Br29  1  0.500  0.862  0.000  1.0
  Br  Br30  1  0.500  0.108  0.308  1.0
  Br  Br31  1  0.000  0.892  0.192  1.0
[/CIF]
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