The material structure described by La5Sn3Br crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 7-coordinate geometry to five equivalent Sn(1) and two equivalent Br(1) atoms. In the second La site, La(2) is bonded in a 6-coordinate geometry to six equivalent Sn(1) atoms. Sn(1) is bonded in a 9-coordinate geometry to four equivalent La(2) and five equivalent La(1) atoms. Br(1) is bonded to six equivalent La(1) atoms to form face-sharing BrLa6 octahedra. is represented by the CIF file [CIF]
data_La5Sn3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.700
_cell_length_b   9.700
_cell_length_c   7.044
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   574.001
_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  0.269  0.269  0.750  1.0
  La  La1  1  0.000  0.731  0.750  1.0
  La  La2  1  0.731  1.000  0.750  1.0
  La  La3  1  1.000  0.269  0.250  1.0
  La  La4  1  0.333  0.667  0.500  1.0
  La  La5  1  0.731  0.731  0.250  1.0
  La  La6  1  0.667  0.333  0.500  1.0
  La  La7  1  0.269  1.000  0.250  1.0
  La  La8  1  0.333  0.667  1.000  1.0
  La  La9  1  0.667  0.333  1.000  1.0
  Sn  Sn10  1  0.614  1.000  0.250  1.0
  Sn  Sn11  1  0.000  0.386  0.750  1.0
  Sn  Sn12  1  0.386  1.000  0.750  1.0
  Sn  Sn13  1  0.614  0.614  0.750  1.0
  Sn  Sn14  1  0.000  0.614  0.250  1.0
  Sn  Sn15  1  0.386  0.386  0.250  1.0
  Br  Br16  1  1.000  1.000  0.000  1.0
  Br  Br17  1  1.000  1.000  0.500  1.0
[/CIF]
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The material structure described by La5Sn3Br crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 7-coordinate geometry to five equivalent Sn(1) and two equivalent Br(1) atoms. In the second La site, La(2) is bonded in a 6-coordinate geometry to six equivalent Sn(1) atoms. Sn(1) is bonded in a 9-coordinate geometry to four equivalent La(2) and five equivalent La(1) atoms. Br(1) is bonded to six equivalent La(1) atoms to form face-sharing BrLa6 octahedra. is represented by the CIF file [CIF]
data_La5Sn3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.700
_cell_length_b   9.700
_cell_length_c   7.044
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   574.001
_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  0.269  0.269  0.750  1.0
  La  La1  1  0.000  0.731  0.750  1.0
  La  La2  1  0.731  1.000  0.750  1.0
  La  La3  1  1.000  0.269  0.250  1.0
  La  La4  1  0.333  0.667  0.500  1.0
  La  La5  1  0.731  0.731  0.250  1.0
  La  La6  1  0.667  0.333  0.500  1.0
  La  La7  1  0.269  1.000  0.250  1.0
  La  La8  1  0.333  0.667  1.000  1.0
  La  La9  1  0.667  0.333  1.000  1.0
  Sn  Sn10  1  0.614  1.000  0.250  1.0
  Sn  Sn11  1  0.000  0.386  0.750  1.0
  Sn  Sn12  1  0.386  1.000  0.750  1.0
  Sn  Sn13  1  0.614  0.614  0.750  1.0
  Sn  Sn14  1  0.000  0.614  0.250  1.0
  Sn  Sn15  1  0.386  0.386  0.250  1.0
  Br  Br16  1  1.000  1.000  0.000  1.0
  Br  Br17  1  1.000  1.000  0.500  1.0
[/CIF]
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