data_LiCr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   146.9
_cell_angle_beta   129.43
_cell_angle_gamma   61.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCr2Br
_chemical_formula_sum   'Li1 Cr2 Br1'
_cell_volume   60.54
_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  Li3  1  0.0  0.0  0.62  1.0
  Cr  Cr1  1  0.0  0.0  0.98  1.0
  Cr  Cr2  1  0.5  0.0  0.05  1.0
  Br  Br0  1  0.0  0.24  0.39  1.0

data_LiCr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   4.49
_cell_length_c   5.25
_cell_angle_alpha   115.28
_cell_angle_beta   106.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCr2Br
_chemical_formula_sum   'Li1 Cr2 Br1'
_cell_volume   60.54
_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  0.0  0.62  0.62  1.0
  Cr  Cr1  1  0.0  0.05  0.55  1.0
  Cr  Cr2  1  0.0  0.98  0.98  1.0
  Br  Br3  1  0.76  0.15  0.15  1.0

Li Cr Cr Br
LiCr2Br crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Cr(1), two equivalent Cr(2), and one Br(1) atom. The Li(1)-Cr(1) bond length is 1.90 Å. There is one shorter (2.10 Å) and one longer (2.43 Å) Li(1)-Cr(2) bond length. The Li(1)-Br(1) bond length is 2.35 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Br(1) atoms. There is one shorter (1.31 Å) and one longer (2.18 Å) Cr(1)-Br(1) bond length. In the second Cr site, Cr(2) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one Br(1) atom. The Cr(2)-Br(1) bond length is 2.27 Å. Br(1) is bonded in a 4-coordinate geometry to one Li(1), one Cr(2), and two equivalent Cr(1) atoms.