The crystal structure described by Li6NBr3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one N(1), one Br(2), and two equivalent Br(1) atoms. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one N(1), one Br(2), and two equivalent Br(1) atoms. N(1) is bonded in an octahedral geometry to two equivalent Li(1) and four equivalent Li(2) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 6-coordinate geometry to two equivalent Li(1) and four equivalent Li(2) atoms. In the second Br site, Br(2) is bonded in a 6-coordinate geometry to two equivalent Li(1) and four equivalent Li(2) atoms. is represented by the CIF card [CIF]
data_Li6Br3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.824
_cell_length_b   5.824
_cell_length_c   6.817
_cell_angle_alpha   66.215
_cell_angle_beta   66.215
_cell_angle_gamma   87.887
_symmetry_Int_Tables_number   1
_cell_volume   191.425
_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
  Li  Li0  1  0.855  0.855  0.855  1.0
  Li  Li1  1  0.322  0.969  0.774  1.0
  Li  Li2  1  0.031  0.678  0.226  1.0
  Li  Li3  1  0.969  0.322  0.774  1.0
  Li  Li4  1  0.678  0.031  0.226  1.0
  Li  Li5  1  0.145  0.145  0.145  1.0
  Br  Br6  1  0.233  0.767  0.500  1.0
  Br  Br7  1  0.500  0.500  0.000  1.0
  Br  Br8  1  0.767  0.233  0.500  1.0
  N  N9  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Li6NBr3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one N(1), one Br(2), and two equivalent Br(1) atoms. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one N(1), one Br(2), and two equivalent Br(1) atoms. N(1) is bonded in an octahedral geometry to two equivalent Li(1) and four equivalent Li(2) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 6-coordinate geometry to two equivalent Li(1) and four equivalent Li(2) atoms. In the second Br site, Br(2) is bonded in a 6-coordinate geometry to two equivalent Li(1) and four equivalent Li(2) atoms. is represented by the CIF card [CIF]
data_Li6Br3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.824
_cell_length_b   5.824
_cell_length_c   6.817
_cell_angle_alpha   66.215
_cell_angle_beta   66.215
_cell_angle_gamma   87.887
_symmetry_Int_Tables_number   1
_cell_volume   191.425
_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
  Li  Li0  1  0.855  0.855  0.855  1.0
  Li  Li1  1  0.322  0.969  0.774  1.0
  Li  Li2  1  0.031  0.678  0.226  1.0
  Li  Li3  1  0.969  0.322  0.774  1.0
  Li  Li4  1  0.678  0.031  0.226  1.0
  Li  Li5  1  0.145  0.145  0.145  1.0
  Br  Br6  1  0.233  0.767  0.500  1.0
  Br  Br7  1  0.500  0.500  0.000  1.0
  Br  Br8  1  0.767  0.233  0.500  1.0
  N  N9  1  0.000  0.000  0.000  1.0
[/CIF]
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